USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 25 GLN : amide:sc= -0.0186 K(o=-1.2,f=-1.8) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= -1.2 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -160:sc= -1.31 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.369 K(o=-0.37,f=-2.9!) USER MOD Single : A 46 GLN : amide:sc= -0.0893 K(o=-0.089,f=-2.2!) USER MOD Single : A 47 SER OG : rot 180:sc= -0.32 USER MOD Single : A 48 CYS SG : rot 180:sc= 0.0137 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.197 K(o=-0.2,f=-4.7!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot -178:sc= 0.942 USER MOD Single : A 60 MET CE :methyl -158:sc= -7.13! (180deg=-8.22!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0475 X(o=-0.047,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.533 -4.095 -1.442 1.00 0.00 N ATOM 151 CA PHE A 11 10.236 -4.183 -2.168 1.00 0.00 C ATOM 152 C PHE A 11 9.586 -5.541 -1.906 1.00 0.00 C ATOM 153 O PHE A 11 10.259 -6.537 -1.727 1.00 0.00 O ATOM 154 CB PHE A 11 10.590 -4.029 -3.648 1.00 0.00 C ATOM 155 CG PHE A 11 9.984 -2.752 -4.178 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.647 -2.447 -3.902 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.757 -1.874 -4.946 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.083 -1.264 -4.391 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.193 -0.691 -5.437 1.00 0.00 C ATOM 160 CZ PHE A 11 8.857 -0.385 -5.159 1.00 0.00 C ATOM 0 HA PHE A 11 9.527 -3.420 -1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.672 -4.011 -3.774 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.217 -4.883 -4.213 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.050 -3.125 -3.311 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.789 -2.109 -5.160 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.051 -1.029 -4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.790 -0.014 -6.031 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.422 0.529 -5.536 1.00 0.00 H new ATOM 170 N VAL A 12 8.283 -5.594 -1.878 1.00 0.00 N ATOM 171 CA VAL A 12 7.592 -6.891 -1.622 1.00 0.00 C ATOM 172 C VAL A 12 8.156 -7.990 -2.522 1.00 0.00 C ATOM 173 O VAL A 12 8.391 -7.784 -3.697 1.00 0.00 O ATOM 174 CB VAL A 12 6.119 -6.650 -1.968 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.481 -5.754 -0.909 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.008 -5.980 -3.344 1.00 0.00 C ATOM 0 H VAL A 12 7.666 -4.795 -2.021 1.00 0.00 H new ATOM 0 HA VAL A 12 7.727 -7.213 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 12 5.598 -7.607 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.434 -5.585 -1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.548 -6.238 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.005 -4.799 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.958 -5.812 -3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.534 -5.025 -3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.453 -6.626 -4.100 1.00 0.00 H new ATOM 186 N SER A 13 8.355 -9.162 -1.990 1.00 0.00 N ATOM 187 CA SER A 13 8.879 -10.270 -2.829 1.00 0.00 C ATOM 188 C SER A 13 7.862 -10.585 -3.924 1.00 0.00 C ATOM 189 O SER A 13 8.204 -11.055 -4.991 1.00 0.00 O ATOM 190 CB SER A 13 9.034 -11.456 -1.876 1.00 0.00 C ATOM 191 OG SER A 13 10.183 -11.257 -1.063 1.00 0.00 O ATOM 0 H SER A 13 8.178 -9.399 -1.014 1.00 0.00 H new ATOM 0 HA SER A 13 9.824 -10.027 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.146 -11.555 -1.252 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.131 -12.382 -2.442 1.00 0.00 H new ATOM 0 HG SER A 13 10.285 -12.014 -0.449 1.00 0.00 H new ATOM 197 N LYS A 14 6.608 -10.320 -3.664 1.00 0.00 N ATOM 198 CA LYS A 14 5.559 -10.592 -4.683 1.00 0.00 C ATOM 199 C LYS A 14 4.293 -9.783 -4.382 1.00 0.00 C ATOM 200 O LYS A 14 4.297 -8.874 -3.574 1.00 0.00 O ATOM 201 CB LYS A 14 5.277 -12.091 -4.571 1.00 0.00 C ATOM 202 CG LYS A 14 6.295 -12.870 -5.405 1.00 0.00 C ATOM 203 CD LYS A 14 5.621 -14.099 -6.017 1.00 0.00 C ATOM 204 CE LYS A 14 6.087 -15.358 -5.283 1.00 0.00 C ATOM 205 NZ LYS A 14 7.295 -15.814 -6.028 1.00 0.00 N ATOM 0 H LYS A 14 6.268 -9.926 -2.787 1.00 0.00 H new ATOM 0 HA LYS A 14 5.880 -10.309 -5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.331 -12.404 -3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.266 -12.308 -4.917 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.699 -12.234 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.135 -13.176 -4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.537 -14.005 -5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.867 -14.171 -7.076 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.324 -15.143 -4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.312 -16.124 -5.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.673 -16.675 -5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.038 -16.018 -7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.019 -15.067 -6.006 1.00 0.00 H new ATOM 219 N ARG A 15 3.213 -10.109 -5.036 1.00 0.00 N ATOM 220 CA ARG A 15 1.934 -9.372 -4.815 1.00 0.00 C ATOM 221 C ARG A 15 1.304 -9.775 -3.473 1.00 0.00 C ATOM 222 O ARG A 15 1.745 -10.700 -2.820 1.00 0.00 O ATOM 223 CB ARG A 15 1.056 -9.813 -5.994 1.00 0.00 C ATOM 224 CG ARG A 15 -0.402 -9.407 -5.770 1.00 0.00 C ATOM 225 CD ARG A 15 -1.178 -9.606 -7.071 1.00 0.00 C ATOM 226 NE ARG A 15 -2.613 -9.579 -6.677 1.00 0.00 N ATOM 227 CZ ARG A 15 -3.530 -9.350 -7.576 1.00 0.00 C ATOM 228 NH1 ARG A 15 -3.334 -9.709 -8.815 1.00 0.00 N ATOM 229 NH2 ARG A 15 -4.644 -8.763 -7.236 1.00 0.00 N ATOM 0 H ARG A 15 3.160 -10.862 -5.722 1.00 0.00 H new ATOM 0 HA ARG A 15 2.064 -8.291 -4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.425 -9.364 -6.916 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.122 -10.894 -6.118 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.842 -10.007 -4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.459 -8.366 -5.453 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.952 -8.818 -7.789 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.917 -10.553 -7.544 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.879 -9.739 -5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.463 -10.169 -9.081 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.051 -9.530 -9.518 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.798 -8.483 -6.267 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.361 -8.584 -7.939 1.00 0.00 H new ATOM 243 N ILE A 16 0.276 -9.080 -3.059 1.00 0.00 N ATOM 244 CA ILE A 16 -0.392 -9.410 -1.759 1.00 0.00 C ATOM 245 C ILE A 16 -1.829 -9.869 -2.026 1.00 0.00 C ATOM 246 O ILE A 16 -2.383 -9.564 -3.059 1.00 0.00 O ATOM 247 CB ILE A 16 -0.421 -8.103 -0.928 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.700 -7.135 -1.366 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.257 -8.455 0.553 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.785 -5.938 -0.410 1.00 0.00 C ATOM 0 H ILE A 16 -0.133 -8.295 -3.566 1.00 0.00 H new ATOM 0 HA ILE A 16 0.139 -10.204 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.375 -7.602 -1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.655 -7.661 -1.385 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.509 -6.784 -2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.276 -7.542 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.072 -9.108 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.694 -8.966 0.702 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.581 -5.268 -0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.164 -5.402 -0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.999 -6.292 0.598 1.00 0.00 H new ATOM 262 N PRO A 17 -2.404 -10.571 -1.081 1.00 0.00 N ATOM 263 CA PRO A 17 -3.793 -11.030 -1.226 1.00 0.00 C ATOM 264 C PRO A 17 -4.742 -9.944 -0.707 1.00 0.00 C ATOM 265 O PRO A 17 -4.812 -9.688 0.478 1.00 0.00 O ATOM 266 CB PRO A 17 -3.845 -12.282 -0.363 1.00 0.00 C ATOM 267 CG PRO A 17 -2.747 -12.126 0.646 1.00 0.00 C ATOM 268 CD PRO A 17 -1.832 -11.011 0.192 1.00 0.00 C ATOM 0 HA PRO A 17 -4.092 -11.233 -2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.814 -12.381 0.126 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.699 -13.179 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.164 -11.898 1.627 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.189 -13.057 0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.804 -10.198 0.918 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.808 -11.362 0.068 1.00 0.00 H new ATOM 276 N GLU A 18 -5.448 -9.286 -1.591 1.00 0.00 N ATOM 277 CA GLU A 18 -6.379 -8.189 -1.170 1.00 0.00 C ATOM 278 C GLU A 18 -7.192 -8.580 0.071 1.00 0.00 C ATOM 279 O GLU A 18 -7.617 -7.733 0.832 1.00 0.00 O ATOM 280 CB GLU A 18 -7.304 -7.979 -2.369 1.00 0.00 C ATOM 281 CG GLU A 18 -8.018 -9.291 -2.697 1.00 0.00 C ATOM 282 CD GLU A 18 -9.192 -9.013 -3.636 1.00 0.00 C ATOM 283 OE1 GLU A 18 -8.941 -8.669 -4.780 1.00 0.00 O ATOM 284 OE2 GLU A 18 -10.322 -9.152 -3.198 1.00 0.00 O ATOM 0 H GLU A 18 -5.421 -9.462 -2.595 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.833 -7.286 -0.898 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.034 -7.201 -2.147 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.729 -7.640 -3.231 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.323 -9.989 -3.164 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.375 -9.762 -1.781 1.00 0.00 H new ATOM 291 N ASN A 19 -7.415 -9.847 0.286 1.00 0.00 N ATOM 292 CA ASN A 19 -8.200 -10.265 1.485 1.00 0.00 C ATOM 293 C ASN A 19 -7.364 -10.113 2.765 1.00 0.00 C ATOM 294 O ASN A 19 -7.841 -10.353 3.857 1.00 0.00 O ATOM 295 CB ASN A 19 -8.545 -11.735 1.243 1.00 0.00 C ATOM 296 CG ASN A 19 -10.050 -11.873 1.006 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.807 -12.074 1.935 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.519 -11.773 -0.208 1.00 0.00 N ATOM 0 H ASN A 19 -7.091 -10.608 -0.311 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.090 -9.651 1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.994 -12.112 0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.244 -12.336 2.101 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.521 -11.864 -0.377 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.884 -11.604 -0.988 1.00 0.00 H new ATOM 305 N ARG A 20 -6.123 -9.722 2.643 1.00 0.00 N ATOM 306 CA ARG A 20 -5.263 -9.563 3.848 1.00 0.00 C ATOM 307 C ARG A 20 -4.808 -8.109 3.991 1.00 0.00 C ATOM 308 O ARG A 20 -4.588 -7.618 5.081 1.00 0.00 O ATOM 309 CB ARG A 20 -4.064 -10.462 3.570 1.00 0.00 C ATOM 310 CG ARG A 20 -4.481 -11.922 3.728 1.00 0.00 C ATOM 311 CD ARG A 20 -3.353 -12.709 4.398 1.00 0.00 C ATOM 312 NE ARG A 20 -3.878 -14.096 4.531 1.00 0.00 N ATOM 313 CZ ARG A 20 -3.817 -14.916 3.519 1.00 0.00 C ATOM 314 NH1 ARG A 20 -2.709 -15.556 3.263 1.00 0.00 N ATOM 315 NH2 ARG A 20 -4.864 -15.098 2.762 1.00 0.00 N ATOM 0 H ARG A 20 -5.668 -9.506 1.756 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.783 -9.823 4.770 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.689 -10.286 2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.252 -10.227 4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.390 -11.988 4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.709 -12.353 2.753 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.445 -12.687 3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.101 -12.287 5.371 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.285 -14.405 5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.890 -15.415 3.855 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.662 -16.197 2.471 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.731 -14.599 2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.816 -15.740 1.970 1.00 0.00 H new ATOM 329 N VAL A 21 -4.658 -7.424 2.892 1.00 0.00 N ATOM 330 CA VAL A 21 -4.206 -6.001 2.950 1.00 0.00 C ATOM 331 C VAL A 21 -5.304 -5.118 3.549 1.00 0.00 C ATOM 332 O VAL A 21 -6.478 -5.407 3.429 1.00 0.00 O ATOM 333 CB VAL A 21 -3.940 -5.603 1.497 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.380 -4.179 1.454 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.922 -6.564 0.877 1.00 0.00 C ATOM 0 H VAL A 21 -4.828 -7.786 1.954 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.321 -5.880 3.575 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.873 -5.649 0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.190 -3.894 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.102 -3.491 1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.449 -4.137 2.019 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.735 -6.278 -0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.990 -6.519 1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.316 -7.580 0.907 1.00 0.00 H new ATOM 345 N VAL A 22 -4.934 -4.048 4.198 1.00 0.00 N ATOM 346 CA VAL A 22 -5.957 -3.160 4.806 1.00 0.00 C ATOM 347 C VAL A 22 -5.822 -1.732 4.283 1.00 0.00 C ATOM 348 O VAL A 22 -6.800 -1.042 4.072 1.00 0.00 O ATOM 349 CB VAL A 22 -5.680 -3.186 6.311 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.071 -4.542 6.879 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.193 -2.934 6.595 1.00 0.00 C ATOM 0 H VAL A 22 -3.967 -3.753 4.332 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.965 -3.497 4.563 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.269 -2.399 6.782 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.873 -4.558 7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.132 -4.718 6.703 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.488 -5.323 6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.019 -2.957 7.671 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.595 -3.708 6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.908 -1.958 6.202 1.00 0.00 H new ATOM 361 N SER A 23 -4.619 -1.272 4.096 1.00 0.00 N ATOM 362 CA SER A 23 -4.424 0.122 3.612 1.00 0.00 C ATOM 363 C SER A 23 -2.942 0.371 3.342 1.00 0.00 C ATOM 364 O SER A 23 -2.083 -0.203 3.982 1.00 0.00 O ATOM 365 CB SER A 23 -4.914 0.991 4.765 1.00 0.00 C ATOM 366 OG SER A 23 -4.869 2.358 4.379 1.00 0.00 O ATOM 0 H SER A 23 -3.762 -1.800 4.257 1.00 0.00 H new ATOM 0 HA SER A 23 -4.956 0.331 2.684 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.932 0.712 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.292 0.830 5.646 1.00 0.00 H new ATOM 0 HG SER A 23 -5.185 2.917 5.119 1.00 0.00 H new ATOM 372 N TYR A 24 -2.628 1.200 2.388 1.00 0.00 N ATOM 373 CA TYR A 24 -1.202 1.447 2.074 1.00 0.00 C ATOM 374 C TYR A 24 -0.681 2.746 2.698 1.00 0.00 C ATOM 375 O TYR A 24 -1.378 3.463 3.387 1.00 0.00 O ATOM 376 CB TYR A 24 -1.161 1.539 0.548 1.00 0.00 C ATOM 377 CG TYR A 24 -1.836 2.812 0.080 1.00 0.00 C ATOM 378 CD1 TYR A 24 -1.148 4.033 0.133 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.151 2.773 -0.397 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.775 5.210 -0.290 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.777 3.950 -0.823 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.090 5.169 -0.769 1.00 0.00 C ATOM 383 OH TYR A 24 -3.711 6.329 -1.185 1.00 0.00 O ATOM 0 H TYR A 24 -3.297 1.714 1.816 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.567 0.658 2.477 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.127 1.520 0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.659 0.673 0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.133 4.065 0.501 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.683 1.834 -0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.245 6.150 -0.247 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.791 3.918 -1.194 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.620 6.123 -1.489 1.00 0.00 H new ATOM 393 N GLN A 25 0.551 3.044 2.405 1.00 0.00 N ATOM 394 CA GLN A 25 1.201 4.288 2.892 1.00 0.00 C ATOM 395 C GLN A 25 2.111 4.779 1.769 1.00 0.00 C ATOM 396 O GLN A 25 3.196 4.272 1.576 1.00 0.00 O ATOM 397 CB GLN A 25 2.019 3.866 4.112 1.00 0.00 C ATOM 398 CG GLN A 25 1.156 3.982 5.369 1.00 0.00 C ATOM 399 CD GLN A 25 0.860 2.583 5.912 1.00 0.00 C ATOM 400 OE1 GLN A 25 -0.172 2.012 5.626 1.00 0.00 O ATOM 401 NE2 GLN A 25 1.733 2.002 6.691 1.00 0.00 N ATOM 0 H GLN A 25 1.153 2.456 1.829 1.00 0.00 H new ATOM 0 HA GLN A 25 0.504 5.083 3.158 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.369 2.841 3.992 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.904 4.496 4.206 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.671 4.576 6.124 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.225 4.499 5.138 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.601 2.481 6.932 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.547 1.069 7.059 1.00 0.00 H new ATOM 410 N LEU A 26 1.658 5.715 0.989 1.00 0.00 N ATOM 411 CA LEU A 26 2.487 6.183 -0.158 1.00 0.00 C ATOM 412 C LEU A 26 3.802 6.808 0.308 1.00 0.00 C ATOM 413 O LEU A 26 3.945 7.233 1.436 1.00 0.00 O ATOM 414 CB LEU A 26 1.627 7.218 -0.885 1.00 0.00 C ATOM 415 CG LEU A 26 1.004 6.590 -2.137 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.229 7.661 -2.907 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.107 6.016 -3.035 1.00 0.00 C ATOM 0 H LEU A 26 0.754 6.176 1.092 1.00 0.00 H new ATOM 0 HA LEU A 26 2.766 5.351 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.843 7.583 -0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.235 8.079 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 26 0.329 5.788 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.216 7.218 -3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.558 8.067 -2.272 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.908 8.462 -3.200 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.658 5.571 -3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.786 6.815 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.662 5.254 -2.488 1.00 0.00 H new ATOM 429 N SER A 27 4.760 6.866 -0.574 1.00 0.00 N ATOM 430 CA SER A 27 6.078 7.465 -0.223 1.00 0.00 C ATOM 431 C SER A 27 6.801 7.909 -1.496 1.00 0.00 C ATOM 432 O SER A 27 7.239 7.099 -2.287 1.00 0.00 O ATOM 433 CB SER A 27 6.856 6.346 0.468 1.00 0.00 C ATOM 434 OG SER A 27 8.064 6.878 0.995 1.00 0.00 O ATOM 0 H SER A 27 4.686 6.521 -1.531 1.00 0.00 H new ATOM 0 HA SER A 27 5.977 8.342 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.257 5.909 1.267 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.074 5.547 -0.240 1.00 0.00 H new ATOM 0 HG SER A 27 8.568 6.166 1.441 1.00 0.00 H new ATOM 561 N GLY A 36 8.090 3.974 -4.201 1.00 0.00 N ATOM 562 CA GLY A 36 7.029 2.934 -4.299 1.00 0.00 C ATOM 563 C GLY A 36 5.977 3.181 -3.219 1.00 0.00 C ATOM 564 O GLY A 36 6.022 4.174 -2.520 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.567 2.962 -5.286 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.464 1.942 -4.179 1.00 0.00 H new ATOM 568 N VAL A 37 5.031 2.291 -3.064 1.00 0.00 N ATOM 569 CA VAL A 37 3.997 2.497 -2.014 1.00 0.00 C ATOM 570 C VAL A 37 4.240 1.505 -0.876 1.00 0.00 C ATOM 571 O VAL A 37 5.077 0.631 -0.980 1.00 0.00 O ATOM 572 CB VAL A 37 2.657 2.210 -2.693 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.515 2.625 -1.763 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.554 3.007 -3.995 1.00 0.00 C ATOM 0 H VAL A 37 4.932 1.438 -3.615 1.00 0.00 H new ATOM 0 HA VAL A 37 4.020 3.503 -1.596 1.00 0.00 H new ATOM 0 HB VAL A 37 2.589 1.144 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.560 2.421 -2.246 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.579 2.060 -0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.591 3.690 -1.546 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.598 2.799 -4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.626 4.072 -3.776 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.365 2.718 -4.663 1.00 0.00 H new ATOM 584 N ILE A 38 3.527 1.625 0.205 1.00 0.00 N ATOM 585 CA ILE A 38 3.735 0.672 1.332 1.00 0.00 C ATOM 586 C ILE A 38 2.396 0.059 1.736 1.00 0.00 C ATOM 587 O ILE A 38 1.474 0.761 2.079 1.00 0.00 O ATOM 588 CB ILE A 38 4.319 1.521 2.461 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.729 1.970 2.068 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.388 0.690 3.746 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.670 3.350 1.407 1.00 0.00 C ATOM 0 H ILE A 38 2.813 2.336 0.359 1.00 0.00 H new ATOM 0 HA ILE A 38 4.396 -0.155 1.074 1.00 0.00 H new ATOM 0 HB ILE A 38 3.687 2.392 2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.368 2.007 2.950 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.173 1.247 1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.805 1.297 4.550 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.386 0.362 4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.023 -0.181 3.582 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.676 3.664 1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.047 3.299 0.514 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.245 4.070 2.106 1.00 0.00 H new ATOM 603 N PHE A 39 2.270 -1.241 1.691 1.00 0.00 N ATOM 604 CA PHE A 39 0.966 -1.860 2.065 1.00 0.00 C ATOM 605 C PHE A 39 1.090 -2.689 3.343 1.00 0.00 C ATOM 606 O PHE A 39 1.997 -3.481 3.504 1.00 0.00 O ATOM 607 CB PHE A 39 0.584 -2.745 0.880 1.00 0.00 C ATOM 608 CG PHE A 39 -0.023 -1.880 -0.194 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.794 -1.038 -0.958 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.403 -1.907 -0.415 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.228 -0.225 -1.945 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.967 -1.093 -1.404 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.152 -0.251 -2.165 1.00 0.00 C ATOM 0 H PHE A 39 3.004 -1.894 1.415 1.00 0.00 H new ATOM 0 HA PHE A 39 0.209 -1.102 2.269 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.463 -3.263 0.496 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.125 -3.511 1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.860 -1.016 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.033 -2.555 0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.857 0.423 -2.537 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.032 -1.116 -1.579 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.589 0.381 -2.924 1.00 0.00 H new ATOM 623 N THR A 40 0.168 -2.510 4.249 1.00 0.00 N ATOM 624 CA THR A 40 0.199 -3.279 5.520 1.00 0.00 C ATOM 625 C THR A 40 -0.851 -4.394 5.476 1.00 0.00 C ATOM 626 O THR A 40 -1.906 -4.243 4.893 1.00 0.00 O ATOM 627 CB THR A 40 -0.140 -2.249 6.606 1.00 0.00 C ATOM 628 OG1 THR A 40 0.967 -1.377 6.790 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.455 -2.959 7.927 1.00 0.00 C ATOM 0 H THR A 40 -0.611 -1.858 4.160 1.00 0.00 H new ATOM 0 HA THR A 40 1.161 -3.757 5.703 1.00 0.00 H new ATOM 0 HB THR A 40 -1.013 -1.676 6.294 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.752 -0.717 7.482 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.694 -2.218 8.690 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.307 -3.625 7.788 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.411 -3.540 8.244 1.00 0.00 H new ATOM 637 N THR A 41 -0.568 -5.508 6.088 1.00 0.00 N ATOM 638 CA THR A 41 -1.552 -6.626 6.084 1.00 0.00 C ATOM 639 C THR A 41 -2.398 -6.594 7.360 1.00 0.00 C ATOM 640 O THR A 41 -2.083 -5.903 8.308 1.00 0.00 O ATOM 641 CB THR A 41 -0.717 -7.909 6.034 1.00 0.00 C ATOM 642 OG1 THR A 41 0.555 -7.638 5.458 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.445 -8.953 5.191 1.00 0.00 C ATOM 0 H THR A 41 0.300 -5.694 6.590 1.00 0.00 H new ATOM 0 HA THR A 41 -2.238 -6.557 5.240 1.00 0.00 H new ATOM 0 HB THR A 41 -0.577 -8.286 7.047 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.954 -8.474 5.138 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.853 -9.868 5.153 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.416 -9.167 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.586 -8.570 4.180 1.00 0.00 H new ATOM 651 N LYS A 42 -3.468 -7.339 7.389 1.00 0.00 N ATOM 652 CA LYS A 42 -4.336 -7.356 8.601 1.00 0.00 C ATOM 653 C LYS A 42 -3.657 -8.140 9.731 1.00 0.00 C ATOM 654 O LYS A 42 -3.983 -7.981 10.891 1.00 0.00 O ATOM 655 CB LYS A 42 -5.621 -8.056 8.156 1.00 0.00 C ATOM 656 CG LYS A 42 -5.294 -9.476 7.691 1.00 0.00 C ATOM 657 CD LYS A 42 -6.109 -10.481 8.508 1.00 0.00 C ATOM 658 CE LYS A 42 -5.297 -11.763 8.701 1.00 0.00 C ATOM 659 NZ LYS A 42 -5.791 -12.342 9.980 1.00 0.00 N ATOM 0 H LYS A 42 -3.780 -7.938 6.625 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.529 -6.354 8.985 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.335 -8.087 8.979 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.091 -7.496 7.347 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.521 -9.584 6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.229 -9.673 7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.368 -10.053 9.476 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.046 -10.705 7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.446 -12.454 7.871 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.229 -11.550 8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.281 -13.226 10.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.629 -11.665 10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.809 -12.541 9.901 1.00 0.00 H new ATOM 673 N LYS A 43 -2.716 -8.984 9.402 1.00 0.00 N ATOM 674 CA LYS A 43 -2.019 -9.776 10.460 1.00 0.00 C ATOM 675 C LYS A 43 -1.029 -8.888 11.221 1.00 0.00 C ATOM 676 O LYS A 43 -0.632 -9.193 12.329 1.00 0.00 O ATOM 677 CB LYS A 43 -1.279 -10.882 9.704 1.00 0.00 C ATOM 678 CG LYS A 43 -0.504 -11.758 10.695 1.00 0.00 C ATOM 679 CD LYS A 43 -1.429 -12.839 11.259 1.00 0.00 C ATOM 680 CE LYS A 43 -0.600 -14.063 11.662 1.00 0.00 C ATOM 681 NZ LYS A 43 -1.587 -15.033 12.213 1.00 0.00 N ATOM 0 H LYS A 43 -2.399 -9.160 8.449 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.712 -10.181 11.197 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.989 -11.491 9.144 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.594 -10.444 8.978 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.349 -12.219 10.198 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.108 -11.145 11.505 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.972 -12.454 12.122 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.174 -13.120 10.514 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.072 -14.481 10.805 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.154 -13.802 12.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.094 -15.899 12.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.070 -14.610 13.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.288 -15.268 11.482 1.00 0.00 H new ATOM 695 N GLY A 44 -0.631 -7.791 10.640 1.00 0.00 N ATOM 696 CA GLY A 44 0.328 -6.887 11.332 1.00 0.00 C ATOM 697 C GLY A 44 1.636 -6.814 10.541 1.00 0.00 C ATOM 698 O GLY A 44 2.671 -6.465 11.070 1.00 0.00 O ATOM 0 H GLY A 44 -0.929 -7.481 9.715 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.104 -5.891 11.431 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.522 -7.252 12.341 1.00 0.00 H new ATOM 702 N GLN A 45 1.599 -7.142 9.278 1.00 0.00 N ATOM 703 CA GLN A 45 2.843 -7.088 8.458 1.00 0.00 C ATOM 704 C GLN A 45 2.948 -5.733 7.751 1.00 0.00 C ATOM 705 O GLN A 45 2.049 -4.922 7.807 1.00 0.00 O ATOM 706 CB GLN A 45 2.693 -8.218 7.437 1.00 0.00 C ATOM 707 CG GLN A 45 3.285 -9.509 8.007 1.00 0.00 C ATOM 708 CD GLN A 45 4.149 -10.191 6.944 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.121 -9.812 5.790 1.00 0.00 O ATOM 710 NE2 GLN A 45 4.917 -11.189 7.285 1.00 0.00 N ATOM 0 H GLN A 45 0.762 -7.445 8.779 1.00 0.00 H new ATOM 0 HA GLN A 45 3.744 -7.203 9.061 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.641 -8.365 7.195 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.200 -7.953 6.509 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.885 -9.287 8.890 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.485 -10.178 8.325 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.940 -11.507 8.254 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.494 -11.651 6.583 1.00 0.00 H new ATOM 719 N GLN A 46 4.041 -5.487 7.084 1.00 0.00 N ATOM 720 CA GLN A 46 4.207 -4.189 6.371 1.00 0.00 C ATOM 721 C GLN A 46 5.173 -4.365 5.200 1.00 0.00 C ATOM 722 O GLN A 46 6.375 -4.384 5.372 1.00 0.00 O ATOM 723 CB GLN A 46 4.793 -3.235 7.413 1.00 0.00 C ATOM 724 CG GLN A 46 3.675 -2.368 7.997 1.00 0.00 C ATOM 725 CD GLN A 46 4.285 -1.196 8.768 1.00 0.00 C ATOM 726 OE1 GLN A 46 5.441 -0.871 8.586 1.00 0.00 O ATOM 727 NE2 GLN A 46 3.551 -0.545 9.629 1.00 0.00 N ATOM 0 H GLN A 46 4.828 -6.130 7.002 1.00 0.00 H new ATOM 0 HA GLN A 46 3.269 -3.813 5.963 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.281 -3.801 8.206 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.556 -2.604 6.956 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.034 -1.996 7.198 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.047 -2.964 8.659 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.580 -0.818 9.781 1.00 0.00 H new ATOM 0 HE22 GLN A 46 3.948 0.237 10.149 1.00 0.00 H new ATOM 736 N SER A 47 4.658 -4.505 4.012 1.00 0.00 N ATOM 737 CA SER A 47 5.550 -4.696 2.834 1.00 0.00 C ATOM 738 C SER A 47 5.449 -3.502 1.881 1.00 0.00 C ATOM 739 O SER A 47 4.412 -2.880 1.753 1.00 0.00 O ATOM 740 CB SER A 47 5.033 -5.964 2.160 1.00 0.00 C ATOM 741 OG SER A 47 3.804 -5.678 1.507 1.00 0.00 O ATOM 0 H SER A 47 3.659 -4.496 3.805 1.00 0.00 H new ATOM 0 HA SER A 47 6.599 -4.777 3.120 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.764 -6.332 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.891 -6.751 2.900 1.00 0.00 H new ATOM 0 HG SER A 47 3.469 -6.489 1.071 1.00 0.00 H new ATOM 747 N CYS A 48 6.521 -3.179 1.212 1.00 0.00 N ATOM 748 CA CYS A 48 6.499 -2.026 0.264 1.00 0.00 C ATOM 749 C CYS A 48 5.847 -2.455 -1.054 1.00 0.00 C ATOM 750 O CYS A 48 6.317 -3.357 -1.720 1.00 0.00 O ATOM 751 CB CYS A 48 7.970 -1.660 0.037 1.00 0.00 C ATOM 752 SG CYS A 48 8.798 -1.399 1.629 1.00 0.00 S ATOM 0 H CYS A 48 7.415 -3.665 1.280 1.00 0.00 H new ATOM 0 HA CYS A 48 5.929 -1.181 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.470 -2.455 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.039 -0.757 -0.570 1.00 0.00 H new ATOM 0 HG CYS A 48 10.044 -1.092 1.425 1.00 0.00 H new ATOM 757 N GLY A 49 4.775 -1.818 -1.444 1.00 0.00 N ATOM 758 CA GLY A 49 4.112 -2.205 -2.719 1.00 0.00 C ATOM 759 C GLY A 49 4.683 -1.377 -3.857 1.00 0.00 C ATOM 760 O GLY A 49 4.862 -0.182 -3.749 1.00 0.00 O ATOM 0 H GLY A 49 4.333 -1.051 -0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.266 -3.266 -2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.036 -2.047 -2.644 1.00 0.00 H new ATOM 764 N ASP A 50 4.966 -2.010 -4.950 1.00 0.00 N ATOM 765 CA ASP A 50 5.526 -1.273 -6.116 1.00 0.00 C ATOM 766 C ASP A 50 4.386 -0.792 -7.024 1.00 0.00 C ATOM 767 O ASP A 50 3.496 -1.553 -7.343 1.00 0.00 O ATOM 768 CB ASP A 50 6.415 -2.291 -6.838 1.00 0.00 C ATOM 769 CG ASP A 50 5.556 -3.439 -7.374 1.00 0.00 C ATOM 770 OD1 ASP A 50 4.776 -3.977 -6.605 1.00 0.00 O ATOM 771 OD2 ASP A 50 5.696 -3.762 -8.541 1.00 0.00 O ATOM 0 H ASP A 50 4.835 -3.011 -5.092 1.00 0.00 H new ATOM 0 HA ASP A 50 6.090 -0.387 -5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.945 -1.807 -7.658 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.170 -2.678 -6.154 1.00 0.00 H new ATOM 776 N PRO A 51 4.444 0.459 -7.413 1.00 0.00 N ATOM 777 CA PRO A 51 3.390 1.022 -8.291 1.00 0.00 C ATOM 778 C PRO A 51 3.452 0.365 -9.672 1.00 0.00 C ATOM 779 O PRO A 51 2.492 0.369 -10.416 1.00 0.00 O ATOM 780 CB PRO A 51 3.733 2.511 -8.363 1.00 0.00 C ATOM 781 CG PRO A 51 5.194 2.576 -8.056 1.00 0.00 C ATOM 782 CD PRO A 51 5.474 1.454 -7.091 1.00 0.00 C ATOM 0 HA PRO A 51 2.379 0.852 -7.921 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.517 2.920 -9.350 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.151 3.087 -7.644 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.787 2.465 -8.964 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.457 3.539 -7.619 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.478 1.050 -7.225 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.400 1.787 -6.056 1.00 0.00 H new ATOM 790 N LYS A 52 4.572 -0.216 -10.012 1.00 0.00 N ATOM 791 CA LYS A 52 4.684 -0.888 -11.335 1.00 0.00 C ATOM 792 C LYS A 52 3.768 -2.115 -11.362 1.00 0.00 C ATOM 793 O LYS A 52 3.360 -2.576 -12.410 1.00 0.00 O ATOM 794 CB LYS A 52 6.151 -1.304 -11.453 1.00 0.00 C ATOM 795 CG LYS A 52 6.950 -0.169 -12.098 1.00 0.00 C ATOM 796 CD LYS A 52 7.954 -0.754 -13.093 1.00 0.00 C ATOM 797 CE LYS A 52 9.317 -0.085 -12.899 1.00 0.00 C ATOM 798 NZ LYS A 52 10.242 -0.833 -13.798 1.00 0.00 N ATOM 0 H LYS A 52 5.410 -0.253 -9.432 1.00 0.00 H new ATOM 0 HA LYS A 52 4.387 -0.242 -12.161 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.556 -1.534 -10.467 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.237 -2.210 -12.052 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.277 0.520 -12.607 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.473 0.403 -11.332 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.042 -1.831 -12.946 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.603 -0.599 -14.113 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.279 0.972 -13.162 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.642 -0.144 -11.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.199 -0.433 -13.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.262 -1.835 -13.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.911 -0.753 -14.781 1.00 0.00 H new ATOM 812 N GLN A 53 3.432 -2.641 -10.213 1.00 0.00 N ATOM 813 CA GLN A 53 2.532 -3.826 -10.169 1.00 0.00 C ATOM 814 C GLN A 53 1.076 -3.362 -10.250 1.00 0.00 C ATOM 815 O GLN A 53 0.765 -2.222 -9.970 1.00 0.00 O ATOM 816 CB GLN A 53 2.811 -4.494 -8.821 1.00 0.00 C ATOM 817 CG GLN A 53 3.822 -5.628 -9.012 1.00 0.00 C ATOM 818 CD GLN A 53 3.119 -6.839 -9.629 1.00 0.00 C ATOM 819 OE1 GLN A 53 1.999 -6.739 -10.085 1.00 0.00 O ATOM 820 NE2 GLN A 53 3.737 -7.989 -9.662 1.00 0.00 N ATOM 0 H GLN A 53 3.743 -2.299 -9.304 1.00 0.00 H new ATOM 0 HA GLN A 53 2.703 -4.513 -10.997 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.200 -3.761 -8.114 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.885 -4.885 -8.399 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.636 -5.299 -9.657 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.265 -5.900 -8.054 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.678 -8.073 -9.279 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.278 -8.803 -10.071 1.00 0.00 H new ATOM 829 N GLU A 54 0.186 -4.227 -10.642 1.00 0.00 N ATOM 830 CA GLU A 54 -1.245 -3.819 -10.751 1.00 0.00 C ATOM 831 C GLU A 54 -1.995 -4.074 -9.443 1.00 0.00 C ATOM 832 O GLU A 54 -3.138 -3.682 -9.302 1.00 0.00 O ATOM 833 CB GLU A 54 -1.817 -4.688 -11.873 1.00 0.00 C ATOM 834 CG GLU A 54 -1.552 -4.021 -13.223 1.00 0.00 C ATOM 835 CD GLU A 54 -1.500 -5.089 -14.317 1.00 0.00 C ATOM 836 OE1 GLU A 54 -0.850 -6.099 -14.102 1.00 0.00 O ATOM 837 OE2 GLU A 54 -2.112 -4.879 -15.352 1.00 0.00 O ATOM 0 H GLU A 54 0.384 -5.196 -10.891 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.345 -2.753 -10.957 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.361 -5.678 -11.849 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.888 -4.827 -11.729 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.337 -3.297 -13.443 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.611 -3.472 -13.191 1.00 0.00 H new ATOM 844 N TRP A 55 -1.385 -4.717 -8.478 1.00 0.00 N ATOM 845 CA TRP A 55 -2.114 -4.957 -7.207 1.00 0.00 C ATOM 846 C TRP A 55 -1.953 -3.753 -6.286 1.00 0.00 C ATOM 847 O TRP A 55 -2.870 -3.402 -5.567 1.00 0.00 O ATOM 848 CB TRP A 55 -1.551 -6.250 -6.622 1.00 0.00 C ATOM 849 CG TRP A 55 -0.119 -6.113 -6.228 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.931 -6.583 -6.942 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.437 -5.522 -5.023 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.093 -6.321 -6.244 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.841 -5.668 -5.062 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.132 -4.878 -3.912 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.650 -5.204 -4.038 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.686 -4.401 -2.875 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.076 -4.566 -2.937 1.00 0.00 C ATOM 0 H TRP A 55 -0.432 -5.078 -8.518 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.188 -5.073 -7.353 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.140 -6.539 -5.751 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.650 -7.051 -7.354 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.870 -7.080 -7.899 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.025 -6.581 -6.567 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.203 -4.749 -3.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.721 -5.335 -4.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.241 -3.904 -2.025 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.701 -4.201 -2.136 1.00 0.00 H new ATOM 868 N VAL A 56 -0.842 -3.054 -6.344 1.00 0.00 N ATOM 869 CA VAL A 56 -0.743 -1.827 -5.510 1.00 0.00 C ATOM 870 C VAL A 56 -1.757 -0.860 -6.091 1.00 0.00 C ATOM 871 O VAL A 56 -2.676 -0.421 -5.437 1.00 0.00 O ATOM 872 CB VAL A 56 0.670 -1.254 -5.674 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.748 0.080 -4.923 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.704 -2.212 -5.088 1.00 0.00 C ATOM 0 H VAL A 56 -0.027 -3.275 -6.916 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.930 -2.014 -4.453 1.00 0.00 H new ATOM 0 HB VAL A 56 0.879 -1.112 -6.734 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.748 0.500 -5.031 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.016 0.774 -5.337 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.535 -0.084 -3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.702 -1.791 -5.212 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.502 -2.361 -4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.647 -3.170 -5.606 1.00 0.00 H new ATOM 884 N GLN A 57 -1.616 -0.572 -7.359 1.00 0.00 N ATOM 885 CA GLN A 57 -2.581 0.327 -8.043 1.00 0.00 C ATOM 886 C GLN A 57 -4.006 -0.155 -7.765 1.00 0.00 C ATOM 887 O GLN A 57 -4.850 0.592 -7.319 1.00 0.00 O ATOM 888 CB GLN A 57 -2.251 0.196 -9.533 1.00 0.00 C ATOM 889 CG GLN A 57 -2.177 1.589 -10.162 1.00 0.00 C ATOM 890 CD GLN A 57 -2.681 1.531 -11.605 1.00 0.00 C ATOM 891 OE1 GLN A 57 -2.242 0.706 -12.381 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.593 2.377 -11.999 1.00 0.00 N ATOM 0 H GLN A 57 -0.865 -0.927 -7.952 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.513 1.360 -7.703 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.302 -0.324 -9.662 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.013 -0.401 -10.034 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.778 2.292 -9.585 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.150 1.955 -10.140 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.962 3.070 -11.347 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.937 2.346 -12.959 1.00 0.00 H new ATOM 901 N ARG A 58 -4.269 -1.412 -8.011 1.00 0.00 N ATOM 902 CA ARG A 58 -5.630 -1.954 -7.745 1.00 0.00 C ATOM 903 C ARG A 58 -6.041 -1.641 -6.302 1.00 0.00 C ATOM 904 O ARG A 58 -7.119 -1.144 -6.048 1.00 0.00 O ATOM 905 CB ARG A 58 -5.501 -3.465 -7.963 1.00 0.00 C ATOM 906 CG ARG A 58 -6.788 -4.165 -7.520 1.00 0.00 C ATOM 907 CD ARG A 58 -6.624 -5.680 -7.669 1.00 0.00 C ATOM 908 NE ARG A 58 -7.824 -6.124 -8.427 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.877 -7.334 -8.914 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.855 -7.822 -9.561 1.00 0.00 N ATOM 911 NH2 ARG A 58 -8.954 -8.054 -8.756 1.00 0.00 N ATOM 0 H ARG A 58 -3.599 -2.085 -8.384 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.391 -1.518 -8.392 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.306 -3.674 -9.015 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.653 -3.852 -7.398 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.013 -3.913 -6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.628 -3.819 -8.122 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.706 -5.927 -8.203 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.568 -6.169 -6.696 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.605 -5.483 -8.566 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.014 -7.258 -9.686 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.896 -8.767 -9.941 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.754 -7.671 -8.252 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -8.996 -8.999 -9.136 1.00 0.00 H new ATOM 925 N TYR A 59 -5.184 -1.922 -5.357 1.00 0.00 N ATOM 926 CA TYR A 59 -5.530 -1.625 -3.937 1.00 0.00 C ATOM 927 C TYR A 59 -5.521 -0.108 -3.713 1.00 0.00 C ATOM 928 O TYR A 59 -6.536 0.503 -3.446 1.00 0.00 O ATOM 929 CB TYR A 59 -4.425 -2.271 -3.089 1.00 0.00 C ATOM 930 CG TYR A 59 -4.294 -3.769 -3.322 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.163 -4.463 -4.179 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.276 -4.465 -2.653 1.00 0.00 C ATOM 933 CE1 TYR A 59 -5.004 -5.844 -4.362 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.122 -5.842 -2.838 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.989 -6.529 -3.692 1.00 0.00 C ATOM 936 OH TYR A 59 -3.844 -7.885 -3.882 1.00 0.00 O ATOM 0 H TYR A 59 -4.266 -2.341 -5.505 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.517 -2.006 -3.675 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.474 -1.789 -3.315 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.632 -2.090 -2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.951 -3.935 -4.695 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.608 -3.934 -1.991 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.669 -6.379 -5.023 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.336 -6.373 -2.323 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.112 -8.217 -3.321 1.00 0.00 H new ATOM 946 N MET A 60 -4.366 0.493 -3.825 1.00 0.00 N ATOM 947 CA MET A 60 -4.235 1.969 -3.628 1.00 0.00 C ATOM 948 C MET A 60 -5.342 2.720 -4.393 1.00 0.00 C ATOM 949 O MET A 60 -5.774 3.780 -3.987 1.00 0.00 O ATOM 950 CB MET A 60 -2.800 2.284 -4.110 1.00 0.00 C ATOM 951 CG MET A 60 -2.762 3.248 -5.299 1.00 0.00 C ATOM 952 SD MET A 60 -2.879 4.948 -4.702 1.00 0.00 S ATOM 953 CE MET A 60 -1.358 4.913 -3.727 1.00 0.00 C ATOM 0 H MET A 60 -3.492 0.016 -4.048 1.00 0.00 H new ATOM 0 HA MET A 60 -4.369 2.294 -2.596 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.232 2.713 -3.284 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.305 1.354 -4.388 1.00 0.00 H new ATOM 0 HG2 MET A 60 -1.838 3.112 -5.861 1.00 0.00 H new ATOM 0 HG3 MET A 60 -3.585 3.034 -5.981 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.398 5.689 -2.962 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.254 3.938 -3.250 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.503 5.091 -4.380 1.00 0.00 H new ATOM 963 N LYS A 61 -5.814 2.174 -5.483 1.00 0.00 N ATOM 964 CA LYS A 61 -6.900 2.862 -6.240 1.00 0.00 C ATOM 965 C LYS A 61 -8.215 2.740 -5.470 1.00 0.00 C ATOM 966 O LYS A 61 -8.931 3.704 -5.282 1.00 0.00 O ATOM 967 CB LYS A 61 -6.995 2.132 -7.580 1.00 0.00 C ATOM 968 CG LYS A 61 -8.129 2.736 -8.410 1.00 0.00 C ATOM 969 CD LYS A 61 -7.985 2.305 -9.872 1.00 0.00 C ATOM 970 CE LYS A 61 -8.655 3.341 -10.778 1.00 0.00 C ATOM 971 NZ LYS A 61 -8.121 3.064 -12.141 1.00 0.00 N ATOM 0 H LYS A 61 -5.497 1.289 -5.879 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.697 3.924 -6.380 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.051 2.215 -8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.176 1.070 -7.416 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.093 2.410 -8.018 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.106 3.823 -8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.931 2.207 -10.131 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.442 1.327 -10.021 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.740 3.245 -10.752 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.417 4.356 -10.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.535 3.735 -12.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.086 3.170 -12.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.368 2.093 -12.420 1.00 0.00 H new ATOM 985 N ASN A 62 -8.534 1.560 -5.011 1.00 0.00 N ATOM 986 CA ASN A 62 -9.794 1.377 -4.240 1.00 0.00 C ATOM 987 C ASN A 62 -9.642 2.021 -2.860 1.00 0.00 C ATOM 988 O ASN A 62 -10.556 2.631 -2.341 1.00 0.00 O ATOM 989 CB ASN A 62 -9.968 -0.137 -4.113 1.00 0.00 C ATOM 990 CG ASN A 62 -10.480 -0.703 -5.439 1.00 0.00 C ATOM 991 OD1 ASN A 62 -9.785 -0.672 -6.434 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.675 -1.223 -5.494 1.00 0.00 N ATOM 0 H ASN A 62 -7.976 0.716 -5.137 1.00 0.00 H new ATOM 0 HA ASN A 62 -10.655 1.839 -4.723 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.018 -0.602 -3.849 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.670 -0.367 -3.311 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.026 -1.604 -6.373 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.259 -1.249 -4.658 1.00 0.00 H new