USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 35 CYS SG : rot -110:sc= 0.231 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.642 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -6.52! C(o=-7!,f=-8!) USER MOD Set 1.4: A 53 CYS SG : rot 68:sc= -0.115 USER MOD Set 2.1: A 18 CYS SG : rot 152:sc= -0.418 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -1.66 USER MOD Set 2.3: A 42 CYS SG : rot -127:sc= 0.585 USER MOD Set 2.4: A 45 HIS : no HD1:sc=-0.000666 K(o=-1.9,f=-2.5) USER MOD Set 2.5: A 50 GLN : amide:sc= -0.416 K(o=-1.9,f=-2.4) USER MOD Single : A 20 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.2!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0701 F(o=-1.3,f=-0.07) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.39) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -82:sc= 1.27 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 150:sc= -0.332 (180deg=-1.22!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.185 -13.408 2.976 1.00 0.00 N ATOM 233 CA ARG A 17 -8.764 -12.750 4.206 1.00 0.00 C ATOM 234 C ARG A 17 -7.428 -12.039 4.012 1.00 0.00 C ATOM 235 O ARG A 17 -6.636 -12.407 3.143 1.00 0.00 O ATOM 236 CB ARG A 17 -8.651 -13.769 5.342 1.00 0.00 C ATOM 237 CG ARG A 17 -9.955 -14.486 5.649 1.00 0.00 C ATOM 238 CD ARG A 17 -9.835 -15.356 6.890 1.00 0.00 C ATOM 239 NE ARG A 17 -9.017 -16.541 6.650 1.00 0.00 N ATOM 240 CZ ARG A 17 -9.502 -17.687 6.184 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.794 -17.800 5.908 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.694 -18.722 5.991 1.00 0.00 N ATOM 0 HA ARG A 17 -9.517 -12.007 4.467 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.893 -14.508 5.082 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.305 -13.260 6.242 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.749 -13.753 5.793 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.241 -15.103 4.797 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.399 -14.773 7.701 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.829 -15.662 7.216 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.018 -16.486 6.851 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.418 -17.006 6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.164 -18.681 5.550 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.699 -18.638 6.200 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.068 -19.601 5.633 1.00 0.00 H new ATOM 256 N CYS A 18 -7.183 -11.018 4.826 1.00 0.00 N ATOM 257 CA CYS A 18 -5.944 -10.253 4.745 1.00 0.00 C ATOM 258 C CYS A 18 -4.731 -11.177 4.803 1.00 0.00 C ATOM 259 O CYS A 18 -4.844 -12.346 5.170 1.00 0.00 O ATOM 260 CB CYS A 18 -5.876 -9.230 5.880 1.00 0.00 C ATOM 261 SG CYS A 18 -4.555 -7.991 5.685 1.00 0.00 S ATOM 0 H CYS A 18 -7.827 -10.701 5.550 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.932 -9.726 3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.835 -8.716 5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.728 -9.758 6.822 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.902 -6.889 6.281 1.00 0.00 H new ATOM 266 N PHE A 19 -3.569 -10.643 4.439 1.00 0.00 N ATOM 267 CA PHE A 19 -2.335 -11.418 4.450 1.00 0.00 C ATOM 268 C PHE A 19 -1.490 -11.080 5.675 1.00 0.00 C ATOM 269 O PHE A 19 -0.437 -11.676 5.899 1.00 0.00 O ATOM 270 CB PHE A 19 -1.531 -11.155 3.175 1.00 0.00 C ATOM 271 CG PHE A 19 -0.045 -11.165 3.389 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.569 -10.164 4.124 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.738 -12.177 2.857 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.937 -10.171 4.323 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.107 -12.189 3.052 1.00 0.00 C ATOM 276 CZ PHE A 19 2.707 -11.186 3.787 1.00 0.00 C ATOM 0 H PHE A 19 -3.457 -9.676 4.133 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.600 -12.474 4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.788 -11.910 2.431 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.824 -10.189 2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.028 -9.369 4.546 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.274 -12.966 2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.404 -9.384 4.897 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.706 -12.982 2.630 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.776 -11.194 3.943 1.00 0.00 H new ATOM 286 N GLN A 20 -1.961 -10.119 6.464 1.00 0.00 N ATOM 287 CA GLN A 20 -1.249 -9.700 7.665 1.00 0.00 C ATOM 288 C GLN A 20 -2.090 -9.953 8.912 1.00 0.00 C ATOM 289 O GLN A 20 -1.584 -10.426 9.930 1.00 0.00 O ATOM 290 CB GLN A 20 -0.881 -8.218 7.575 1.00 0.00 C ATOM 291 CG GLN A 20 0.377 -7.856 8.347 1.00 0.00 C ATOM 292 CD GLN A 20 1.565 -8.717 7.965 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.697 -9.852 8.425 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.437 -8.182 7.119 1.00 0.00 N ATOM 0 H GLN A 20 -2.832 -9.617 6.293 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.335 -10.289 7.739 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.745 -7.949 6.528 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.712 -7.622 7.951 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.620 -6.809 8.168 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.186 -7.961 9.415 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.288 -7.238 6.763 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.256 -8.715 6.825 1.00 0.00 H new ATOM 303 N CYS A 21 -3.377 -9.633 8.826 1.00 0.00 N ATOM 304 CA CYS A 21 -4.289 -9.824 9.947 1.00 0.00 C ATOM 305 C CYS A 21 -5.271 -10.957 9.663 1.00 0.00 C ATOM 306 O CYS A 21 -5.999 -11.398 10.552 1.00 0.00 O ATOM 307 CB CYS A 21 -5.055 -8.531 10.235 1.00 0.00 C ATOM 308 SG CYS A 21 -6.156 -8.003 8.884 1.00 0.00 S ATOM 0 H CYS A 21 -3.812 -9.240 7.991 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.697 -10.091 10.823 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.647 -8.666 11.140 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.339 -7.735 10.438 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.478 -7.921 7.778 1.00 0.00 H new ATOM 313 N GLN A 22 -5.283 -11.423 8.418 1.00 0.00 N ATOM 314 CA GLN A 22 -6.176 -12.504 8.017 1.00 0.00 C ATOM 315 C GLN A 22 -7.622 -12.176 8.372 1.00 0.00 C ATOM 316 O GLN A 22 -8.368 -13.036 8.842 1.00 0.00 O ATOM 317 CB GLN A 22 -5.758 -13.814 8.687 1.00 0.00 C ATOM 318 CG GLN A 22 -4.269 -14.101 8.587 1.00 0.00 C ATOM 319 CD GLN A 22 -3.832 -14.437 7.175 1.00 0.00 C ATOM 320 OE1 GLN A 22 -2.855 -13.696 6.665 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -4.368 -15.352 6.548 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.685 -11.070 7.671 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.104 -12.618 6.935 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.043 -13.782 9.738 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.309 -14.637 8.232 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.711 -13.233 8.939 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.018 -14.931 9.248 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.115 -15.896 6.979 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.064 -15.566 5.598 1.00 0.00 H new ATOM 330 N THR A 23 -8.014 -10.926 8.144 1.00 0.00 N ATOM 331 CA THR A 23 -9.370 -10.484 8.441 1.00 0.00 C ATOM 332 C THR A 23 -10.291 -10.691 7.244 1.00 0.00 C ATOM 333 O THR A 23 -9.868 -10.569 6.094 1.00 0.00 O ATOM 334 CB THR A 23 -9.400 -8.998 8.846 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.610 -8.708 9.557 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.298 -8.101 7.622 1.00 0.00 C ATOM 0 H THR A 23 -7.410 -10.202 7.754 1.00 0.00 H new ATOM 0 HA THR A 23 -9.723 -11.088 9.276 1.00 0.00 H new ATOM 0 HB THR A 23 -8.544 -8.803 9.492 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.621 -7.762 9.812 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.321 -7.057 7.933 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.363 -8.303 7.100 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.137 -8.299 6.955 1.00 0.00 H new ATOM 344 N LYS A 24 -11.552 -11.004 7.521 1.00 0.00 N ATOM 345 CA LYS A 24 -12.534 -11.226 6.466 1.00 0.00 C ATOM 346 C LYS A 24 -12.666 -9.995 5.577 1.00 0.00 C ATOM 347 O LYS A 24 -12.978 -8.902 6.053 1.00 0.00 O ATOM 348 CB LYS A 24 -13.894 -11.577 7.074 1.00 0.00 C ATOM 349 CG LYS A 24 -13.933 -12.948 7.727 1.00 0.00 C ATOM 350 CD LYS A 24 -15.145 -13.101 8.631 1.00 0.00 C ATOM 351 CE LYS A 24 -14.884 -14.100 9.748 1.00 0.00 C ATOM 352 NZ LYS A 24 -16.035 -14.193 10.689 1.00 0.00 N ATOM 0 H LYS A 24 -11.918 -11.110 8.467 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.190 -12.059 5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.156 -10.823 7.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.654 -11.534 6.293 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.953 -13.719 6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.023 -13.102 8.307 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.405 -12.133 9.060 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.001 -13.428 8.041 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.686 -15.082 9.318 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.989 -13.806 10.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.818 -14.884 11.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.208 -13.262 11.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.883 -14.498 10.171 1.00 0.00 H new ATOM 366 N LEU A 25 -12.428 -10.177 4.283 1.00 0.00 N ATOM 367 CA LEU A 25 -12.522 -9.080 3.325 1.00 0.00 C ATOM 368 C LEU A 25 -13.817 -9.167 2.523 1.00 0.00 C ATOM 369 O LEU A 25 -14.050 -10.140 1.808 1.00 0.00 O ATOM 370 CB LEU A 25 -11.320 -9.099 2.379 1.00 0.00 C ATOM 371 CG LEU A 25 -9.945 -9.183 3.042 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.890 -9.606 2.032 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.576 -7.849 3.675 1.00 0.00 C ATOM 0 H LEU A 25 -12.168 -11.074 3.872 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.524 -8.143 3.882 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.428 -9.948 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.351 -8.198 1.766 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.988 -9.936 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.918 -9.660 2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.147 -10.584 1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.848 -8.877 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.594 -7.927 4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.552 -7.076 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.317 -7.587 4.430 1.00 0.00 H new ATOM 385 N GLU A 26 -14.653 -8.141 2.647 1.00 0.00 N ATOM 386 CA GLU A 26 -15.923 -8.101 1.932 1.00 0.00 C ATOM 387 C GLU A 26 -15.699 -8.113 0.423 1.00 0.00 C ATOM 388 O GLU A 26 -14.627 -7.744 -0.060 1.00 0.00 O ATOM 389 CB GLU A 26 -16.719 -6.856 2.330 1.00 0.00 C ATOM 390 CG GLU A 26 -17.058 -6.798 3.810 1.00 0.00 C ATOM 391 CD GLU A 26 -17.221 -5.377 4.316 1.00 0.00 C ATOM 392 OE1 GLU A 26 -17.836 -4.560 3.599 1.00 0.00 O ATOM 393 OE2 GLU A 26 -16.733 -5.083 5.427 1.00 0.00 O ATOM 0 H GLU A 26 -14.474 -7.327 3.235 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.492 -8.990 2.205 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.147 -5.968 2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.643 -6.826 1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -17.980 -7.352 3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -16.272 -7.294 4.379 1.00 0.00 H new ATOM 400 N LEU A 27 -16.716 -8.541 -0.317 1.00 0.00 N ATOM 401 CA LEU A 27 -16.631 -8.603 -1.772 1.00 0.00 C ATOM 402 C LEU A 27 -15.922 -7.373 -2.329 1.00 0.00 C ATOM 403 O LEU A 27 -15.027 -7.485 -3.167 1.00 0.00 O ATOM 404 CB LEU A 27 -18.030 -8.718 -2.380 1.00 0.00 C ATOM 405 CG LEU A 27 -18.611 -10.129 -2.464 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.767 -11.000 -3.381 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.709 -10.750 -1.078 1.00 0.00 C ATOM 0 H LEU A 27 -17.609 -8.850 0.067 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.051 -9.486 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.711 -8.101 -1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.003 -8.297 -3.385 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.615 -10.063 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -18.196 -12.001 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.749 -10.565 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.750 -11.059 -2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -19.125 -11.754 -1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.716 -10.803 -0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -19.357 -10.138 -0.450 1.00 0.00 H new ATOM 419 N VAL A 28 -16.326 -6.198 -1.855 1.00 0.00 N ATOM 420 CA VAL A 28 -15.726 -4.946 -2.303 1.00 0.00 C ATOM 421 C VAL A 28 -14.279 -4.832 -1.837 1.00 0.00 C ATOM 422 O VAL A 28 -13.407 -4.400 -2.590 1.00 0.00 O ATOM 423 CB VAL A 28 -16.518 -3.730 -1.788 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.532 -3.706 -0.267 1.00 0.00 C ATOM 425 CG2 VAL A 28 -15.933 -2.440 -2.344 1.00 0.00 C ATOM 0 H VAL A 28 -17.066 -6.087 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.753 -4.953 -3.393 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.548 -3.815 -2.135 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.096 -2.840 0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.000 -4.616 0.107 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.509 -3.645 0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.505 -1.590 -1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -14.894 -2.346 -2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -15.981 -2.458 -3.433 1.00 0.00 H new ATOM 435 N GLN A 29 -14.032 -5.223 -0.591 1.00 0.00 N ATOM 436 CA GLN A 29 -12.690 -5.164 -0.024 1.00 0.00 C ATOM 437 C GLN A 29 -11.716 -6.003 -0.844 1.00 0.00 C ATOM 438 O GLN A 29 -10.773 -5.476 -1.434 1.00 0.00 O ATOM 439 CB GLN A 29 -12.704 -5.649 1.427 1.00 0.00 C ATOM 440 CG GLN A 29 -12.958 -4.541 2.436 1.00 0.00 C ATOM 441 CD GLN A 29 -11.965 -3.402 2.315 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.349 -2.242 2.158 1.00 0.00 O ATOM 443 NE2 GLN A 29 -10.680 -3.727 2.387 1.00 0.00 N ATOM 0 H GLN A 29 -14.743 -5.584 0.045 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.358 -4.126 -0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.473 -6.414 1.538 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.748 -6.122 1.652 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.968 -4.154 2.298 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.910 -4.954 3.443 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.407 -4.701 2.518 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.966 -3.003 2.312 1.00 0.00 H new ATOM 452 N GLN A 30 -11.950 -7.311 -0.875 1.00 0.00 N ATOM 453 CA GLN A 30 -11.091 -8.223 -1.622 1.00 0.00 C ATOM 454 C GLN A 30 -10.555 -7.555 -2.883 1.00 0.00 C ATOM 455 O GLN A 30 -9.394 -7.737 -3.248 1.00 0.00 O ATOM 456 CB GLN A 30 -11.859 -9.493 -1.990 1.00 0.00 C ATOM 457 CG GLN A 30 -12.211 -10.360 -0.792 1.00 0.00 C ATOM 458 CD GLN A 30 -12.747 -11.720 -1.193 1.00 0.00 C ATOM 459 OE1 GLN A 30 -11.996 -12.591 -1.635 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.052 -11.911 -1.040 1.00 0.00 N ATOM 0 H GLN A 30 -12.726 -7.763 -0.392 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.246 -8.489 -0.987 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.776 -9.215 -2.509 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.262 -10.079 -2.689 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.325 -10.492 -0.171 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.954 -9.846 -0.182 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.637 -11.162 -0.670 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.469 -12.807 -1.292 1.00 0.00 H new ATOM 469 N GLU A 31 -11.409 -6.781 -3.546 1.00 0.00 N ATOM 470 CA GLU A 31 -11.021 -6.087 -4.768 1.00 0.00 C ATOM 471 C GLU A 31 -10.205 -4.838 -4.449 1.00 0.00 C ATOM 472 O GLU A 31 -9.136 -4.617 -5.020 1.00 0.00 O ATOM 473 CB GLU A 31 -12.260 -5.706 -5.581 1.00 0.00 C ATOM 474 CG GLU A 31 -13.014 -6.902 -6.137 1.00 0.00 C ATOM 475 CD GLU A 31 -12.369 -7.469 -7.387 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.740 -6.691 -8.134 1.00 0.00 O ATOM 477 OE2 GLU A 31 -12.493 -8.690 -7.618 1.00 0.00 O ATOM 0 H GLU A 31 -12.374 -6.619 -3.257 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.402 -6.763 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.933 -5.124 -4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.958 -5.061 -6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.067 -7.680 -5.375 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.039 -6.608 -6.363 1.00 0.00 H new ATOM 484 N LEU A 32 -10.716 -4.023 -3.532 1.00 0.00 N ATOM 485 CA LEU A 32 -10.036 -2.795 -3.135 1.00 0.00 C ATOM 486 C LEU A 32 -8.713 -3.105 -2.441 1.00 0.00 C ATOM 487 O LEU A 32 -7.643 -2.763 -2.942 1.00 0.00 O ATOM 488 CB LEU A 32 -10.931 -1.970 -2.208 1.00 0.00 C ATOM 489 CG LEU A 32 -11.849 -0.956 -2.890 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.913 -1.667 -3.713 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.493 -0.041 -1.858 1.00 0.00 C ATOM 0 H LEU A 32 -11.599 -4.191 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.826 -2.218 -4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.548 -2.655 -1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.295 -1.437 -1.502 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.247 -0.345 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.557 -0.929 -4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.433 -2.279 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.512 -2.303 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.143 0.674 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.081 -0.637 -1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.717 0.496 -1.313 1.00 0.00 H new ATOM 503 N GLY A 33 -8.796 -3.756 -1.285 1.00 0.00 N ATOM 504 CA GLY A 33 -7.598 -4.102 -0.542 1.00 0.00 C ATOM 505 C GLY A 33 -6.510 -4.671 -1.430 1.00 0.00 C ATOM 506 O GLY A 33 -5.333 -4.349 -1.265 1.00 0.00 O ATOM 0 H GLY A 33 -9.670 -4.050 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.221 -3.215 -0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.850 -4.829 0.230 1.00 0.00 H new ATOM 510 N SER A 34 -6.902 -5.522 -2.373 1.00 0.00 N ATOM 511 CA SER A 34 -5.949 -6.142 -3.287 1.00 0.00 C ATOM 512 C SER A 34 -4.806 -5.186 -3.611 1.00 0.00 C ATOM 513 O SER A 34 -4.981 -3.967 -3.611 1.00 0.00 O ATOM 514 CB SER A 34 -6.652 -6.570 -4.577 1.00 0.00 C ATOM 515 OG SER A 34 -6.745 -5.489 -5.489 1.00 0.00 O ATOM 0 H SER A 34 -7.872 -5.798 -2.524 1.00 0.00 H new ATOM 0 HA SER A 34 -5.535 -7.023 -2.797 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.105 -7.393 -5.038 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.650 -6.941 -4.345 1.00 0.00 H new ATOM 0 HG SER A 34 -7.510 -4.925 -5.251 1.00 0.00 H new ATOM 521 N CYS A 35 -3.633 -5.747 -3.886 1.00 0.00 N ATOM 522 CA CYS A 35 -2.459 -4.947 -4.211 1.00 0.00 C ATOM 523 C CYS A 35 -1.861 -5.377 -5.548 1.00 0.00 C ATOM 524 O CYS A 35 -2.367 -6.289 -6.201 1.00 0.00 O ATOM 525 CB CYS A 35 -1.408 -5.073 -3.106 1.00 0.00 C ATOM 526 SG CYS A 35 -0.347 -3.604 -2.919 1.00 0.00 S ATOM 0 H CYS A 35 -3.471 -6.754 -3.890 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.770 -3.905 -4.290 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.913 -5.266 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.779 -5.938 -3.314 1.00 0.00 H new ATOM 0 HG CYS A 35 0.858 -3.885 -3.319 1.00 0.00 H new ATOM 531 N ARG A 36 -0.782 -4.713 -5.948 1.00 0.00 N ATOM 532 CA ARG A 36 -0.115 -5.025 -7.206 1.00 0.00 C ATOM 533 C ARG A 36 0.932 -6.117 -7.011 1.00 0.00 C ATOM 534 O ARG A 36 1.114 -6.979 -7.872 1.00 0.00 O ATOM 535 CB ARG A 36 0.543 -3.770 -7.784 1.00 0.00 C ATOM 536 CG ARG A 36 -0.321 -2.524 -7.676 1.00 0.00 C ATOM 537 CD ARG A 36 0.128 -1.449 -8.653 1.00 0.00 C ATOM 538 NE ARG A 36 -0.814 -0.335 -8.711 1.00 0.00 N ATOM 539 CZ ARG A 36 -0.750 0.635 -9.617 1.00 0.00 C ATOM 540 NH1 ARG A 36 0.206 0.627 -10.535 1.00 0.00 N ATOM 541 NH2 ARG A 36 -1.645 1.615 -9.605 1.00 0.00 N ATOM 0 H ARG A 36 -0.351 -3.955 -5.419 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.867 -5.388 -7.906 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.486 -3.594 -7.267 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.783 -3.946 -8.833 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.362 -2.783 -7.871 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.275 -2.135 -6.659 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.110 -1.079 -8.358 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.236 -1.884 -9.646 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.562 -0.299 -8.018 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.895 -0.125 -10.547 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.253 1.373 -11.229 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.382 1.624 -8.900 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.596 2.359 -10.301 1.00 0.00 H new ATOM 555 N CYS A 37 1.618 -6.075 -5.874 1.00 0.00 N ATOM 556 CA CYS A 37 2.648 -7.060 -5.565 1.00 0.00 C ATOM 557 C CYS A 37 2.129 -8.478 -5.789 1.00 0.00 C ATOM 558 O CYS A 37 2.817 -9.317 -6.369 1.00 0.00 O ATOM 559 CB CYS A 37 3.118 -6.900 -4.118 1.00 0.00 C ATOM 560 SG CYS A 37 1.768 -6.881 -2.895 1.00 0.00 S ATOM 0 H CYS A 37 1.479 -5.369 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 37 3.491 -6.890 -6.235 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.801 -7.715 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.685 -5.973 -4.032 1.00 0.00 H new ATOM 0 HG CYS A 37 2.265 -6.744 -1.702 1.00 0.00 H new ATOM 565 N GLY A 38 0.911 -8.737 -5.324 1.00 0.00 N ATOM 566 CA GLY A 38 0.320 -10.053 -5.483 1.00 0.00 C ATOM 567 C GLY A 38 -0.308 -10.565 -4.203 1.00 0.00 C ATOM 568 O GLY A 38 -0.422 -11.774 -3.999 1.00 0.00 O ATOM 0 H GLY A 38 0.323 -8.059 -4.840 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.437 -10.015 -6.266 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.086 -10.754 -5.814 1.00 0.00 H new ATOM 572 N TYR A 39 -0.716 -9.644 -3.336 1.00 0.00 N ATOM 573 CA TYR A 39 -1.333 -10.009 -2.067 1.00 0.00 C ATOM 574 C TYR A 39 -2.517 -9.099 -1.754 1.00 0.00 C ATOM 575 O TYR A 39 -2.521 -7.922 -2.112 1.00 0.00 O ATOM 576 CB TYR A 39 -0.305 -9.934 -0.936 1.00 0.00 C ATOM 577 CG TYR A 39 0.692 -11.071 -0.947 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.800 -11.041 -1.784 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.525 -12.174 -0.119 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.713 -12.078 -1.798 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.434 -13.215 -0.125 1.00 0.00 C ATOM 582 CZ TYR A 39 2.526 -13.162 -0.966 1.00 0.00 C ATOM 583 OH TYR A 39 3.433 -14.197 -0.976 1.00 0.00 O ATOM 0 H TYR A 39 -0.630 -8.639 -3.490 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.698 -11.033 -2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.234 -8.989 -1.008 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.829 -9.930 0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.951 -10.193 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.329 -12.219 0.540 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.568 -12.040 -2.457 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.290 -14.065 0.525 1.00 0.00 H new ATOM 0 HH TYR A 39 3.156 -14.881 -0.331 1.00 0.00 H new ATOM 593 N VAL A 40 -3.521 -9.655 -1.083 1.00 0.00 N ATOM 594 CA VAL A 40 -4.711 -8.895 -0.720 1.00 0.00 C ATOM 595 C VAL A 40 -4.739 -8.599 0.775 1.00 0.00 C ATOM 596 O VAL A 40 -4.544 -9.493 1.600 1.00 0.00 O ATOM 597 CB VAL A 40 -5.998 -9.648 -1.107 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.227 -8.842 -0.715 1.00 0.00 C ATOM 599 CG2 VAL A 40 -6.006 -9.956 -2.597 1.00 0.00 C ATOM 0 H VAL A 40 -3.534 -10.629 -0.780 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.668 -7.957 -1.273 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.024 -10.592 -0.563 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.126 -9.390 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.225 -8.676 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.212 -7.881 -1.230 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.922 -10.488 -2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.957 -9.025 -3.161 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.145 -10.576 -2.845 1.00 0.00 H new ATOM 609 N PHE A 41 -4.983 -7.339 1.119 1.00 0.00 N ATOM 610 CA PHE A 41 -5.036 -6.924 2.516 1.00 0.00 C ATOM 611 C PHE A 41 -6.358 -6.229 2.827 1.00 0.00 C ATOM 612 O PHE A 41 -7.184 -6.015 1.939 1.00 0.00 O ATOM 613 CB PHE A 41 -3.867 -5.990 2.838 1.00 0.00 C ATOM 614 CG PHE A 41 -2.579 -6.392 2.178 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.736 -7.313 2.778 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.213 -5.850 0.957 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.550 -7.684 2.173 1.00 0.00 C ATOM 618 CE2 PHE A 41 -1.028 -6.217 0.347 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.196 -7.136 0.956 1.00 0.00 C ATOM 0 H PHE A 41 -5.147 -6.587 0.449 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.960 -7.816 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.125 -4.978 2.527 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.720 -5.964 3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.009 -7.746 3.729 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.861 -5.132 0.476 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.099 -8.402 2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.753 -5.786 -0.604 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.730 -7.425 0.481 1.00 0.00 H new ATOM 629 N CYS A 42 -6.552 -5.879 4.094 1.00 0.00 N ATOM 630 CA CYS A 42 -7.773 -5.209 4.525 1.00 0.00 C ATOM 631 C CYS A 42 -7.680 -3.704 4.288 1.00 0.00 C ATOM 632 O CYS A 42 -6.670 -3.205 3.794 1.00 0.00 O ATOM 633 CB CYS A 42 -8.038 -5.488 6.006 1.00 0.00 C ATOM 634 SG CYS A 42 -6.703 -4.937 7.116 1.00 0.00 S ATOM 0 H CYS A 42 -5.878 -6.049 4.841 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.601 -5.602 3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.965 -4.995 6.297 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.190 -6.559 6.142 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.336 -5.925 7.878 1.00 0.00 H new ATOM 639 N MET A 43 -8.741 -2.988 4.645 1.00 0.00 N ATOM 640 CA MET A 43 -8.778 -1.540 4.473 1.00 0.00 C ATOM 641 C MET A 43 -7.759 -0.859 5.380 1.00 0.00 C ATOM 642 O MET A 43 -7.529 0.347 5.276 1.00 0.00 O ATOM 643 CB MET A 43 -10.181 -1.006 4.771 1.00 0.00 C ATOM 644 CG MET A 43 -10.448 0.366 4.173 1.00 0.00 C ATOM 645 SD MET A 43 -11.670 1.305 5.109 1.00 0.00 S ATOM 646 CE MET A 43 -10.833 1.474 6.684 1.00 0.00 C ATOM 0 H MET A 43 -9.586 -3.386 5.055 1.00 0.00 H new ATOM 0 HA MET A 43 -8.523 -1.315 3.437 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.918 -1.711 4.387 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.320 -0.956 5.851 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.515 0.929 4.134 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.794 0.249 3.146 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.143 2.403 7.163 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.091 0.631 7.325 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.755 1.491 6.523 1.00 0.00 H new ATOM 656 N LEU A 44 -7.150 -1.637 6.268 1.00 0.00 N ATOM 657 CA LEU A 44 -6.154 -1.107 7.194 1.00 0.00 C ATOM 658 C LEU A 44 -4.742 -1.445 6.726 1.00 0.00 C ATOM 659 O LEU A 44 -3.785 -0.741 7.049 1.00 0.00 O ATOM 660 CB LEU A 44 -6.386 -1.668 8.598 1.00 0.00 C ATOM 661 CG LEU A 44 -7.792 -1.484 9.171 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.942 -2.253 10.474 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.093 -0.008 9.383 1.00 0.00 C ATOM 0 H LEU A 44 -7.328 -2.636 6.367 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.258 -0.022 7.221 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.158 -2.734 8.584 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.674 -1.199 9.277 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.510 -1.881 8.454 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.949 -2.110 10.867 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.771 -3.314 10.292 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.214 -1.887 11.198 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.098 0.104 9.791 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.369 0.414 10.080 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.028 0.517 8.430 1.00 0.00 H new ATOM 675 N HIS A 45 -4.620 -2.525 5.960 1.00 0.00 N ATOM 676 CA HIS A 45 -3.325 -2.954 5.445 1.00 0.00 C ATOM 677 C HIS A 45 -3.332 -2.988 3.920 1.00 0.00 C ATOM 678 O HIS A 45 -2.502 -3.654 3.300 1.00 0.00 O ATOM 679 CB HIS A 45 -2.965 -4.334 5.996 1.00 0.00 C ATOM 680 CG HIS A 45 -2.736 -4.347 7.476 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.227 -5.334 8.305 1.00 0.00 N ATOM 682 CD2 HIS A 45 -2.063 -3.487 8.275 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.867 -5.079 9.550 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.159 -3.964 9.559 1.00 0.00 N ATOM 0 H HIS A 45 -5.402 -3.118 5.683 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.575 -2.234 5.772 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.766 -5.033 5.754 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.066 -4.693 5.494 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.546 -2.592 7.961 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.110 -5.680 10.414 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.750 -3.528 10.386 1.00 0.00 H new ATOM 692 N ARG A 46 -4.274 -2.268 3.320 1.00 0.00 N ATOM 693 CA ARG A 46 -4.390 -2.217 1.868 1.00 0.00 C ATOM 694 C ARG A 46 -3.263 -1.386 1.261 1.00 0.00 C ATOM 695 O ARG A 46 -2.827 -1.638 0.137 1.00 0.00 O ATOM 696 CB ARG A 46 -5.744 -1.633 1.463 1.00 0.00 C ATOM 697 CG ARG A 46 -6.017 -0.260 2.055 1.00 0.00 C ATOM 698 CD ARG A 46 -6.892 0.579 1.137 1.00 0.00 C ATOM 699 NE ARG A 46 -6.099 1.389 0.216 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.538 1.796 -0.970 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.757 1.470 -1.376 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.757 2.531 -1.751 1.00 0.00 N ATOM 0 H ARG A 46 -4.969 -1.711 3.818 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.313 -3.235 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.791 -1.566 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.533 -2.317 1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.505 -0.371 3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.073 0.256 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.553 -0.075 0.568 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.528 1.230 1.737 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.156 1.657 0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.360 0.906 -0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.092 1.784 -2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.819 2.784 -1.441 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.095 2.843 -2.661 1.00 0.00 H new ATOM 716 N LEU A 47 -2.797 -0.394 2.012 1.00 0.00 N ATOM 717 CA LEU A 47 -1.721 0.476 1.549 1.00 0.00 C ATOM 718 C LEU A 47 -0.403 -0.287 1.463 1.00 0.00 C ATOM 719 O LEU A 47 -0.180 -1.272 2.167 1.00 0.00 O ATOM 720 CB LEU A 47 -1.570 1.675 2.485 1.00 0.00 C ATOM 721 CG LEU A 47 -2.764 2.628 2.555 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.824 3.310 3.913 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.688 3.661 1.441 1.00 0.00 C ATOM 0 H LEU A 47 -3.147 -0.172 2.944 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.978 0.832 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.369 1.303 3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.694 2.245 2.174 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.676 2.046 2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.680 3.984 3.944 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.927 2.557 4.694 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.908 3.878 4.075 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.546 4.331 1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.769 4.238 1.542 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.695 3.156 0.475 1.00 0.00 H new ATOM 735 N PRO A 48 0.494 0.178 0.581 1.00 0.00 N ATOM 736 CA PRO A 48 1.806 -0.443 0.384 1.00 0.00 C ATOM 737 C PRO A 48 2.730 -0.238 1.580 1.00 0.00 C ATOM 738 O PRO A 48 3.320 -1.190 2.089 1.00 0.00 O ATOM 739 CB PRO A 48 2.359 0.277 -0.849 1.00 0.00 C ATOM 740 CG PRO A 48 1.666 1.596 -0.859 1.00 0.00 C ATOM 741 CD PRO A 48 0.295 1.348 -0.292 1.00 0.00 C ATOM 0 HA PRO A 48 1.731 -1.524 0.265 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.440 0.398 -0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.155 -0.285 -1.760 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.210 2.327 -0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.603 1.996 -1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.071 2.209 0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.434 1.145 -1.077 1.00 0.00 H new ATOM 749 N GLU A 49 2.850 1.010 2.022 1.00 0.00 N ATOM 750 CA GLU A 49 3.703 1.339 3.158 1.00 0.00 C ATOM 751 C GLU A 49 3.327 0.505 4.380 1.00 0.00 C ATOM 752 O GLU A 49 4.166 0.227 5.236 1.00 0.00 O ATOM 753 CB GLU A 49 3.596 2.828 3.490 1.00 0.00 C ATOM 754 CG GLU A 49 2.186 3.276 3.834 1.00 0.00 C ATOM 755 CD GLU A 49 2.163 4.454 4.788 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.568 4.279 5.957 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.741 5.551 4.366 1.00 0.00 O ATOM 0 H GLU A 49 2.368 1.809 1.611 1.00 0.00 H new ATOM 0 HA GLU A 49 4.733 1.109 2.885 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.254 3.052 4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.955 3.408 2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.661 3.546 2.918 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.643 2.442 4.279 1.00 0.00 H new ATOM 764 N GLN A 50 2.059 0.112 4.452 1.00 0.00 N ATOM 765 CA GLN A 50 1.571 -0.688 5.570 1.00 0.00 C ATOM 766 C GLN A 50 2.241 -2.058 5.592 1.00 0.00 C ATOM 767 O GLN A 50 2.643 -2.547 6.648 1.00 0.00 O ATOM 768 CB GLN A 50 0.053 -0.851 5.483 1.00 0.00 C ATOM 769 CG GLN A 50 -0.719 0.365 5.972 1.00 0.00 C ATOM 770 CD GLN A 50 -0.302 0.799 7.363 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.193 -0.020 8.275 1.00 0.00 O ATOM 772 NE2 GLN A 50 -0.066 2.095 7.533 1.00 0.00 N ATOM 0 H GLN A 50 1.352 0.334 3.751 1.00 0.00 H new ATOM 0 HA GLN A 50 1.821 -0.167 6.494 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.223 -1.055 4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.245 -1.720 6.070 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.567 1.191 5.277 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.785 0.139 5.970 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.169 2.739 6.749 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.218 2.446 8.448 1.00 0.00 H new ATOM 781 N HIS A 51 2.358 -2.673 4.419 1.00 0.00 N ATOM 782 CA HIS A 51 2.979 -3.988 4.304 1.00 0.00 C ATOM 783 C HIS A 51 4.303 -3.899 3.551 1.00 0.00 C ATOM 784 O HIS A 51 4.660 -4.802 2.795 1.00 0.00 O ATOM 785 CB HIS A 51 2.039 -4.960 3.592 1.00 0.00 C ATOM 786 CG HIS A 51 1.697 -4.546 2.194 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.568 -3.820 1.879 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.344 -4.759 1.024 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.534 -3.606 0.575 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.601 -4.165 0.034 1.00 0.00 N ATOM 0 H HIS A 51 2.031 -2.282 3.535 1.00 0.00 H new ATOM 0 HA HIS A 51 3.177 -4.358 5.310 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.501 -5.947 3.567 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.120 -5.053 4.170 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.132 -3.498 2.548 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.272 -5.296 0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.235 -3.066 0.043 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.835 -4.157 -0.959 1.00 0.00 H new ATOM 798 N ASP A 52 5.026 -2.804 3.763 1.00 0.00 N ATOM 799 CA ASP A 52 6.311 -2.597 3.104 1.00 0.00 C ATOM 800 C ASP A 52 6.314 -3.221 1.712 1.00 0.00 C ATOM 801 O ASP A 52 7.267 -3.900 1.327 1.00 0.00 O ATOM 802 CB ASP A 52 7.441 -3.191 3.946 1.00 0.00 C ATOM 803 CG ASP A 52 8.787 -2.571 3.628 1.00 0.00 C ATOM 804 OD1 ASP A 52 9.086 -2.383 2.430 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.542 -2.273 4.577 1.00 0.00 O ATOM 0 H ASP A 52 4.744 -2.047 4.386 1.00 0.00 H new ATOM 0 HA ASP A 52 6.471 -1.524 3.001 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.218 -3.045 5.003 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.490 -4.267 3.776 1.00 0.00 H new ATOM 810 N CYS A 53 5.243 -2.987 0.962 1.00 0.00 N ATOM 811 CA CYS A 53 5.121 -3.527 -0.387 1.00 0.00 C ATOM 812 C CYS A 53 6.471 -3.525 -1.098 1.00 0.00 C ATOM 813 O CYS A 53 7.257 -2.587 -0.961 1.00 0.00 O ATOM 814 CB CYS A 53 4.106 -2.714 -1.194 1.00 0.00 C ATOM 815 SG CYS A 53 3.648 -3.469 -2.787 1.00 0.00 S ATOM 0 H CYS A 53 4.446 -2.427 1.265 1.00 0.00 H new ATOM 0 HA CYS A 53 4.773 -4.557 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.205 -2.580 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.516 -1.721 -1.379 1.00 0.00 H new ATOM 0 HG CYS A 53 2.981 -4.564 -2.572 1.00 0.00 H new ATOM 820 N THR A 54 6.735 -4.583 -1.858 1.00 0.00 N ATOM 821 CA THR A 54 7.989 -4.705 -2.590 1.00 0.00 C ATOM 822 C THR A 54 7.911 -3.996 -3.937 1.00 0.00 C ATOM 823 O THR A 54 8.915 -3.497 -4.446 1.00 0.00 O ATOM 824 CB THR A 54 8.364 -6.181 -2.821 1.00 0.00 C ATOM 825 OG1 THR A 54 9.665 -6.270 -3.411 1.00 0.00 O ATOM 826 CG2 THR A 54 7.345 -6.863 -3.722 1.00 0.00 C ATOM 0 H THR A 54 6.096 -5.368 -1.983 1.00 0.00 H new ATOM 0 HA THR A 54 8.758 -4.234 -1.978 1.00 0.00 H new ATOM 0 HB THR A 54 8.369 -6.687 -1.856 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.896 -7.212 -3.553 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.630 -7.904 -3.871 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.361 -6.820 -3.256 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.313 -6.354 -4.685 1.00 0.00 H new ATOM 834 N PHE A 55 6.713 -3.953 -4.510 1.00 0.00 N ATOM 835 CA PHE A 55 6.504 -3.304 -5.799 1.00 0.00 C ATOM 836 C PHE A 55 6.932 -1.841 -5.747 1.00 0.00 C ATOM 837 O PHE A 55 7.091 -1.267 -4.669 1.00 0.00 O ATOM 838 CB PHE A 55 5.034 -3.403 -6.211 1.00 0.00 C ATOM 839 CG PHE A 55 4.830 -3.443 -7.699 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.389 -4.456 -8.461 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.078 -2.468 -8.335 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.204 -4.494 -9.830 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.889 -2.501 -9.703 1.00 0.00 C ATOM 844 CZ PHE A 55 4.452 -3.516 -10.452 1.00 0.00 C ATOM 0 H PHE A 55 5.872 -4.360 -4.102 1.00 0.00 H new ATOM 0 HA PHE A 55 7.117 -3.817 -6.540 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.601 -4.300 -5.769 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.492 -2.551 -5.801 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.976 -5.224 -7.980 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.634 -1.673 -7.754 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.647 -5.288 -10.413 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.302 -1.734 -10.186 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.305 -3.545 -11.522 1.00 0.00 H new