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 -120:sc= 0.19 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.586 USER MOD Set 1.3: A 51 HIS : +bothHN:sc= -5.06! C(o=-5.3!,f=-8.5!) USER MOD Set 1.4: A 53 CYS SG : rot 60:sc= 0.109 USER MOD Set 2.1: A 18 CYS SG : rot 142:sc= 0.861 USER MOD Set 2.2: A 21 CYS SG : rot -57:sc= -1.23 USER MOD Set 2.3: A 42 CYS SG : rot -124:sc= 0.186 USER MOD Set 2.4: A 45 HIS : no HD1:sc= -0.0727 X(o=-0.26,f=-0.64) USER MOD Single : A 20 GLN : amide:sc=-0.00956 K(o=-0.0096,f=-1.3) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0966 F(o=-1.3,f=-0.097) 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= -0.803 X(o=-0.8,f=-0.67) USER MOD Single : A 30 GLN : amide:sc= 0.92 K(o=0.92,f=-0.27) USER MOD Single : A 34 SER OG : rot -99:sc= 1.1 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 151:sc= -0.258 (180deg=-1.01) USER MOD Single : A 50 GLN : amide:sc= -0.447 K(o=-0.45,f=-3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.160 -13.313 2.887 1.00 0.00 N ATOM 233 CA ARG A 17 -8.743 -12.704 4.145 1.00 0.00 C ATOM 234 C ARG A 17 -7.415 -11.971 3.979 1.00 0.00 C ATOM 235 O ARG A 17 -6.599 -12.327 3.128 1.00 0.00 O ATOM 236 CB ARG A 17 -8.617 -13.770 5.235 1.00 0.00 C ATOM 237 CG ARG A 17 -9.904 -14.537 5.488 1.00 0.00 C ATOM 238 CD ARG A 17 -9.945 -15.106 6.898 1.00 0.00 C ATOM 239 NE ARG A 17 -10.416 -14.125 7.871 1.00 0.00 N ATOM 240 CZ ARG A 17 -10.794 -14.437 9.106 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.756 -15.697 9.516 1.00 0.00 N ATOM 242 NH2 ARG A 17 -11.211 -13.487 9.933 1.00 0.00 N ATOM 0 HA ARG A 17 -9.503 -11.981 4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.834 -14.474 4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.300 -13.293 6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.758 -13.877 5.336 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.994 -15.347 4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.598 -15.978 6.918 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.949 -15.447 7.180 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.457 -13.146 7.587 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.436 -16.430 8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.047 -15.934 10.465 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.242 -12.516 9.621 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.501 -13.727 10.881 1.00 0.00 H new ATOM 256 N CYS A 18 -7.205 -10.946 4.798 1.00 0.00 N ATOM 257 CA CYS A 18 -5.977 -10.161 4.743 1.00 0.00 C ATOM 258 C CYS A 18 -4.751 -11.070 4.727 1.00 0.00 C ATOM 259 O CYS A 18 -4.846 -12.263 5.015 1.00 0.00 O ATOM 260 CB CYS A 18 -5.903 -9.207 5.937 1.00 0.00 C ATOM 261 SG CYS A 18 -4.568 -7.974 5.821 1.00 0.00 S ATOM 0 H CYS A 18 -7.870 -10.639 5.508 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.988 -9.579 3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.856 -8.687 6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.766 -9.791 6.847 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.985 -6.837 6.294 1.00 0.00 H new ATOM 266 N PHE A 19 -3.601 -10.497 4.388 1.00 0.00 N ATOM 267 CA PHE A 19 -2.356 -11.254 4.334 1.00 0.00 C ATOM 268 C PHE A 19 -1.467 -10.926 5.530 1.00 0.00 C ATOM 269 O PHE A 19 -0.352 -11.433 5.643 1.00 0.00 O ATOM 270 CB PHE A 19 -1.610 -10.956 3.032 1.00 0.00 C ATOM 271 CG PHE A 19 -0.164 -11.362 3.063 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.804 -10.489 3.534 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.227 -12.616 2.622 1.00 0.00 C ATOM 274 CE1 PHE A 19 2.135 -10.860 3.563 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.556 -12.992 2.650 1.00 0.00 C ATOM 276 CZ PHE A 19 2.512 -12.114 3.122 1.00 0.00 C ATOM 0 H PHE A 19 -3.505 -9.511 4.146 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.603 -12.315 4.369 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.107 -11.473 2.211 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.675 -9.888 2.822 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.515 -9.508 3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.516 -13.307 2.252 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.880 -10.170 3.930 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.847 -13.972 2.303 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.551 -12.407 3.146 1.00 0.00 H new ATOM 286 N GLN A 20 -1.971 -10.075 6.418 1.00 0.00 N ATOM 287 CA GLN A 20 -1.222 -9.678 7.604 1.00 0.00 C ATOM 288 C GLN A 20 -2.020 -9.961 8.872 1.00 0.00 C ATOM 289 O GLN A 20 -1.477 -10.445 9.865 1.00 0.00 O ATOM 290 CB GLN A 20 -0.865 -8.192 7.534 1.00 0.00 C ATOM 291 CG GLN A 20 0.410 -7.837 8.282 1.00 0.00 C ATOM 292 CD GLN A 20 1.662 -8.225 7.519 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.589 -8.848 6.460 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.820 -7.858 8.055 1.00 0.00 N ATOM 0 H GLN A 20 -2.894 -9.648 6.339 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.304 -10.264 7.636 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.756 -7.902 6.489 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.690 -7.609 7.942 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.426 -6.765 8.477 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.410 -8.337 9.250 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.834 -7.342 8.935 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.696 -8.092 7.587 1.00 0.00 H new ATOM 303 N CYS A 21 -3.313 -9.657 8.831 1.00 0.00 N ATOM 304 CA CYS A 21 -4.188 -9.878 9.977 1.00 0.00 C ATOM 305 C CYS A 21 -5.171 -11.012 9.700 1.00 0.00 C ATOM 306 O CYS A 21 -5.856 -11.487 10.605 1.00 0.00 O ATOM 307 CB CYS A 21 -4.952 -8.597 10.316 1.00 0.00 C ATOM 308 SG CYS A 21 -6.077 -8.032 8.999 1.00 0.00 S ATOM 0 H CYS A 21 -3.778 -9.257 8.016 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.567 -10.159 10.828 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.529 -8.761 11.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.235 -7.805 10.531 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.405 -7.854 7.901 1.00 0.00 H new ATOM 313 N GLN A 22 -5.233 -11.440 8.443 1.00 0.00 N ATOM 314 CA GLN A 22 -6.132 -12.518 8.047 1.00 0.00 C ATOM 315 C GLN A 22 -7.570 -12.200 8.444 1.00 0.00 C ATOM 316 O GLN A 22 -8.291 -13.062 8.949 1.00 0.00 O ATOM 317 CB GLN A 22 -5.693 -13.837 8.685 1.00 0.00 C ATOM 318 CG GLN A 22 -4.211 -14.129 8.520 1.00 0.00 C ATOM 319 CD GLN A 22 -3.843 -14.493 7.096 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.025 -13.659 6.463 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -4.288 -15.513 6.569 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.672 -11.057 7.682 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.087 -12.615 6.962 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.934 -13.815 9.748 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.267 -14.653 8.245 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.636 -13.256 8.828 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.929 -14.946 9.184 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.914 -16.126 7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.031 -15.745 5.610 1.00 0.00 H new ATOM 330 N THR A 23 -7.982 -10.957 8.214 1.00 0.00 N ATOM 331 CA THR A 23 -9.333 -10.526 8.549 1.00 0.00 C ATOM 332 C THR A 23 -10.284 -10.738 7.377 1.00 0.00 C ATOM 333 O THR A 23 -9.865 -10.761 6.219 1.00 0.00 O ATOM 334 CB THR A 23 -9.363 -9.041 8.957 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.532 -8.771 9.739 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.350 -8.142 7.730 1.00 0.00 C ATOM 0 H THR A 23 -7.399 -10.231 7.797 1.00 0.00 H new ATOM 0 HA THR A 23 -9.659 -11.134 9.393 1.00 0.00 H new ATOM 0 HB THR A 23 -8.473 -8.833 9.550 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.543 -7.825 9.996 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.372 -7.098 8.043 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.445 -8.329 7.152 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.224 -8.354 7.114 1.00 0.00 H new ATOM 344 N LYS A 24 -11.568 -10.893 7.683 1.00 0.00 N ATOM 345 CA LYS A 24 -12.581 -11.102 6.656 1.00 0.00 C ATOM 346 C LYS A 24 -12.678 -9.891 5.733 1.00 0.00 C ATOM 347 O LYS A 24 -12.851 -8.761 6.192 1.00 0.00 O ATOM 348 CB LYS A 24 -13.942 -11.376 7.300 1.00 0.00 C ATOM 349 CG LYS A 24 -14.133 -12.821 7.726 1.00 0.00 C ATOM 350 CD LYS A 24 -15.514 -13.050 8.318 1.00 0.00 C ATOM 351 CE LYS A 24 -15.526 -12.794 9.818 1.00 0.00 C ATOM 352 NZ LYS A 24 -15.134 -14.006 10.590 1.00 0.00 N ATOM 0 H LYS A 24 -11.932 -10.878 8.636 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.287 -11.967 6.062 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.059 -10.731 8.171 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.729 -11.107 6.595 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.991 -13.476 6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.373 -13.089 8.460 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.234 -12.393 7.830 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.831 -14.074 8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.843 -11.977 10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -16.522 -12.475 10.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.154 -13.791 11.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.800 -14.778 10.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.173 -14.296 10.317 1.00 0.00 H new ATOM 366 N LEU A 25 -12.567 -10.134 4.432 1.00 0.00 N ATOM 367 CA LEU A 25 -12.643 -9.063 3.444 1.00 0.00 C ATOM 368 C LEU A 25 -13.941 -9.149 2.647 1.00 0.00 C ATOM 369 O LEU A 25 -14.189 -10.135 1.954 1.00 0.00 O ATOM 370 CB LEU A 25 -11.444 -9.129 2.497 1.00 0.00 C ATOM 371 CG LEU A 25 -10.072 -9.264 3.160 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.021 -9.659 2.134 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.684 -7.965 3.851 1.00 0.00 C ATOM 0 H LEU A 25 -12.424 -11.063 4.036 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.626 -8.111 3.975 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.585 -9.974 1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.442 -8.229 1.883 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.129 -10.050 3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.051 -9.750 2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.292 -10.614 1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.965 -8.896 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.705 -8.079 4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.645 -7.160 3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.424 -7.724 4.614 1.00 0.00 H new ATOM 385 N GLU A 26 -14.763 -8.110 2.749 1.00 0.00 N ATOM 386 CA GLU A 26 -16.034 -8.069 2.036 1.00 0.00 C ATOM 387 C GLU A 26 -15.813 -8.124 0.527 1.00 0.00 C ATOM 388 O GLU A 26 -14.775 -7.692 0.023 1.00 0.00 O ATOM 389 CB GLU A 26 -16.809 -6.802 2.402 1.00 0.00 C ATOM 390 CG GLU A 26 -17.650 -6.945 3.660 1.00 0.00 C ATOM 391 CD GLU A 26 -17.997 -5.608 4.285 1.00 0.00 C ATOM 392 OE1 GLU A 26 -19.031 -5.023 3.898 1.00 0.00 O ATOM 393 OE2 GLU A 26 -17.236 -5.147 5.161 1.00 0.00 O ATOM 0 H GLU A 26 -14.572 -7.286 3.318 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.616 -8.941 2.333 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.104 -5.982 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.458 -6.530 1.570 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.569 -7.479 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.110 -7.552 4.386 1.00 0.00 H new ATOM 400 N LEU A 27 -16.795 -8.660 -0.189 1.00 0.00 N ATOM 401 CA LEU A 27 -16.709 -8.773 -1.641 1.00 0.00 C ATOM 402 C LEU A 27 -16.041 -7.543 -2.245 1.00 0.00 C ATOM 403 O LEU A 27 -15.187 -7.656 -3.125 1.00 0.00 O ATOM 404 CB LEU A 27 -18.105 -8.956 -2.242 1.00 0.00 C ATOM 405 CG LEU A 27 -18.155 -9.517 -3.663 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.351 -8.642 -4.612 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.641 -10.949 -3.689 1.00 0.00 C ATOM 0 H LEU A 27 -17.660 -9.023 0.212 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.101 -9.646 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.675 -9.619 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.611 -7.991 -2.236 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.193 -9.519 -3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.399 -9.058 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.765 -7.634 -4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.313 -8.607 -4.283 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.684 -11.332 -4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.610 -10.972 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.260 -11.570 -3.042 1.00 0.00 H new ATOM 419 N VAL A 28 -16.433 -6.367 -1.765 1.00 0.00 N ATOM 420 CA VAL A 28 -15.870 -5.114 -2.255 1.00 0.00 C ATOM 421 C VAL A 28 -14.410 -4.970 -1.841 1.00 0.00 C ATOM 422 O VAL A 28 -13.555 -4.626 -2.656 1.00 0.00 O ATOM 423 CB VAL A 28 -16.662 -3.901 -1.734 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.685 -3.890 -0.213 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.072 -2.607 -2.276 1.00 0.00 C ATOM 0 H VAL A 28 -17.139 -6.256 -1.037 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.936 -5.141 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.690 -3.982 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.249 -3.025 0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.158 -4.803 0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.665 -3.834 0.166 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.644 -1.760 -1.898 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.035 -2.517 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.114 -2.616 -3.365 1.00 0.00 H new ATOM 435 N GLN A 29 -14.132 -5.236 -0.568 1.00 0.00 N ATOM 436 CA GLN A 29 -12.774 -5.135 -0.046 1.00 0.00 C ATOM 437 C GLN A 29 -11.819 -6.020 -0.839 1.00 0.00 C ATOM 438 O GLN A 29 -10.883 -5.529 -1.470 1.00 0.00 O ATOM 439 CB GLN A 29 -12.744 -5.527 1.432 1.00 0.00 C ATOM 440 CG GLN A 29 -12.994 -4.361 2.376 1.00 0.00 C ATOM 441 CD GLN A 29 -12.208 -3.122 1.994 1.00 0.00 C ATOM 442 OE1 GLN A 29 -12.781 -2.056 1.764 1.00 0.00 O ATOM 443 NE2 GLN A 29 -10.889 -3.255 1.924 1.00 0.00 N ATOM 0 H GLN A 29 -14.828 -5.523 0.120 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.448 -4.100 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.496 -6.296 1.611 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.775 -5.969 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.058 -4.124 2.381 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.728 -4.657 3.391 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.456 -4.157 2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.308 -2.455 1.672 1.00 0.00 H new ATOM 452 N GLN A 30 -12.061 -7.326 -0.801 1.00 0.00 N ATOM 453 CA GLN A 30 -11.220 -8.280 -1.515 1.00 0.00 C ATOM 454 C GLN A 30 -10.690 -7.674 -2.810 1.00 0.00 C ATOM 455 O GLN A 30 -9.550 -7.923 -3.201 1.00 0.00 O ATOM 456 CB GLN A 30 -12.006 -9.556 -1.820 1.00 0.00 C ATOM 457 CG GLN A 30 -12.495 -10.282 -0.577 1.00 0.00 C ATOM 458 CD GLN A 30 -13.402 -11.452 -0.902 1.00 0.00 C ATOM 459 OE1 GLN A 30 -13.052 -12.318 -1.704 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.574 -11.484 -0.279 1.00 0.00 N ATOM 0 H GLN A 30 -12.832 -7.748 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.372 -8.528 -0.877 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.863 -9.304 -2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.376 -10.230 -2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.636 -10.640 -0.009 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -13.030 -9.580 0.062 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.823 -10.745 0.378 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.226 -12.248 -0.457 1.00 0.00 H new ATOM 469 N GLU A 31 -11.525 -6.878 -3.471 1.00 0.00 N ATOM 470 CA GLU A 31 -11.138 -6.238 -4.723 1.00 0.00 C ATOM 471 C GLU A 31 -10.260 -5.018 -4.462 1.00 0.00 C ATOM 472 O GLU A 31 -9.166 -4.896 -5.016 1.00 0.00 O ATOM 473 CB GLU A 31 -12.381 -5.825 -5.515 1.00 0.00 C ATOM 474 CG GLU A 31 -13.002 -6.962 -6.309 1.00 0.00 C ATOM 475 CD GLU A 31 -12.041 -7.564 -7.316 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.225 -8.422 -6.919 1.00 0.00 O ATOM 477 OE2 GLU A 31 -12.106 -7.177 -8.501 1.00 0.00 O ATOM 0 H GLU A 31 -12.472 -6.661 -3.161 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.565 -6.958 -5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.125 -5.426 -4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.115 -5.019 -6.198 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.337 -7.739 -5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.886 -6.595 -6.830 1.00 0.00 H new ATOM 484 N LEU A 32 -10.746 -4.116 -3.616 1.00 0.00 N ATOM 485 CA LEU A 32 -10.006 -2.904 -3.281 1.00 0.00 C ATOM 486 C LEU A 32 -8.701 -3.243 -2.569 1.00 0.00 C ATOM 487 O LEU A 32 -7.615 -2.947 -3.067 1.00 0.00 O ATOM 488 CB LEU A 32 -10.859 -1.990 -2.400 1.00 0.00 C ATOM 489 CG LEU A 32 -11.725 -0.966 -3.135 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.807 -1.664 -3.943 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.342 0.016 -2.149 1.00 0.00 C ATOM 0 H LEU A 32 -11.649 -4.201 -3.150 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.768 -2.384 -4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.510 -2.614 -1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.197 -1.455 -1.719 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.090 -0.408 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.413 -0.919 -4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.344 -2.326 -4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.440 -2.248 -3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.955 0.737 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.963 -0.526 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.550 0.541 -1.615 1.00 0.00 H new ATOM 503 N GLY A 33 -8.814 -3.867 -1.401 1.00 0.00 N ATOM 504 CA GLY A 33 -7.635 -4.238 -0.640 1.00 0.00 C ATOM 505 C GLY A 33 -6.516 -4.756 -1.521 1.00 0.00 C ATOM 506 O GLY A 33 -5.350 -4.416 -1.320 1.00 0.00 O ATOM 0 H GLY A 33 -9.701 -4.123 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.281 -3.373 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.903 -5.003 0.089 1.00 0.00 H new ATOM 510 N SER A 34 -6.870 -5.582 -2.500 1.00 0.00 N ATOM 511 CA SER A 34 -5.885 -6.153 -3.412 1.00 0.00 C ATOM 512 C SER A 34 -4.766 -5.156 -3.697 1.00 0.00 C ATOM 513 O SER A 34 -4.970 -3.943 -3.641 1.00 0.00 O ATOM 514 CB SER A 34 -6.555 -6.572 -4.723 1.00 0.00 C ATOM 515 OG SER A 34 -6.581 -5.499 -5.648 1.00 0.00 O ATOM 0 H SER A 34 -7.831 -5.871 -2.682 1.00 0.00 H new ATOM 0 HA SER A 34 -5.452 -7.033 -2.935 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.018 -7.416 -5.156 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.572 -6.909 -4.524 1.00 0.00 H new ATOM 0 HG SER A 34 -7.463 -5.071 -5.628 1.00 0.00 H new ATOM 521 N CYS A 35 -3.582 -5.677 -4.002 1.00 0.00 N ATOM 522 CA CYS A 35 -2.428 -4.835 -4.294 1.00 0.00 C ATOM 523 C CYS A 35 -1.810 -5.207 -5.639 1.00 0.00 C ATOM 524 O CYS A 35 -2.266 -6.136 -6.307 1.00 0.00 O ATOM 525 CB CYS A 35 -1.382 -4.965 -3.186 1.00 0.00 C ATOM 526 SG CYS A 35 -0.338 -3.487 -2.972 1.00 0.00 S ATOM 0 H CYS A 35 -3.397 -6.679 -4.053 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.768 -3.800 -4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.889 -5.178 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.742 -5.820 -3.403 1.00 0.00 H new ATOM 0 HG CYS A 35 0.908 -3.804 -3.166 1.00 0.00 H new ATOM 531 N ARG A 36 -0.771 -4.476 -6.029 1.00 0.00 N ATOM 532 CA ARG A 36 -0.091 -4.729 -7.294 1.00 0.00 C ATOM 533 C ARG A 36 0.963 -5.821 -7.136 1.00 0.00 C ATOM 534 O ARG A 36 1.156 -6.646 -8.029 1.00 0.00 O ATOM 535 CB ARG A 36 0.562 -3.446 -7.811 1.00 0.00 C ATOM 536 CG ARG A 36 -0.314 -2.213 -7.660 1.00 0.00 C ATOM 537 CD ARG A 36 0.118 -1.103 -8.605 1.00 0.00 C ATOM 538 NE ARG A 36 -0.419 -1.291 -9.950 1.00 0.00 N ATOM 539 CZ ARG A 36 0.136 -0.774 -11.041 1.00 0.00 C ATOM 540 NH1 ARG A 36 1.238 -0.042 -10.946 1.00 0.00 N ATOM 541 NH2 ARG A 36 -0.412 -0.989 -12.231 1.00 0.00 N ATOM 0 H ARG A 36 -0.382 -3.704 -5.488 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.834 -5.067 -8.016 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.498 -3.284 -7.276 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.814 -3.575 -8.863 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.353 -2.477 -7.858 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.267 -1.855 -6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.215 -0.142 -8.212 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.207 -1.069 -8.651 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.266 -1.849 -10.058 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.662 0.125 -10.034 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.662 0.353 -11.785 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.260 -1.551 -12.308 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.014 -0.592 -13.068 1.00 0.00 H new ATOM 555 N CYS A 37 1.642 -5.820 -5.994 1.00 0.00 N ATOM 556 CA CYS A 37 2.677 -6.809 -5.718 1.00 0.00 C ATOM 557 C CYS A 37 2.152 -8.223 -5.944 1.00 0.00 C ATOM 558 O CYS A 37 2.835 -9.065 -6.525 1.00 0.00 O ATOM 559 CB CYS A 37 3.180 -6.663 -4.280 1.00 0.00 C ATOM 560 SG CYS A 37 1.863 -6.710 -3.023 1.00 0.00 S ATOM 0 H CYS A 37 1.494 -5.145 -5.244 1.00 0.00 H new ATOM 0 HA CYS A 37 3.505 -6.634 -6.405 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.893 -7.461 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.720 -5.721 -4.189 1.00 0.00 H new ATOM 0 HG CYS A 37 2.387 -6.581 -1.840 1.00 0.00 H new ATOM 565 N GLY A 38 0.932 -8.477 -5.481 1.00 0.00 N ATOM 566 CA GLY A 38 0.335 -9.790 -5.642 1.00 0.00 C ATOM 567 C GLY A 38 -0.297 -10.301 -4.362 1.00 0.00 C ATOM 568 O GLY A 38 -0.427 -11.510 -4.166 1.00 0.00 O ATOM 0 H GLY A 38 0.346 -7.797 -4.997 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.422 -9.748 -6.425 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.098 -10.494 -5.973 1.00 0.00 H new ATOM 572 N TYR A 39 -0.688 -9.380 -3.489 1.00 0.00 N ATOM 573 CA TYR A 39 -1.306 -9.744 -2.219 1.00 0.00 C ATOM 574 C TYR A 39 -2.522 -8.868 -1.934 1.00 0.00 C ATOM 575 O TYR A 39 -2.655 -7.773 -2.480 1.00 0.00 O ATOM 576 CB TYR A 39 -0.293 -9.617 -1.081 1.00 0.00 C ATOM 577 CG TYR A 39 0.813 -10.646 -1.136 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.859 -10.523 -2.042 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.813 -11.741 -0.281 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.871 -11.462 -2.097 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.822 -12.684 -0.327 1.00 0.00 C ATOM 582 CZ TYR A 39 2.848 -12.540 -1.237 1.00 0.00 C ATOM 583 OH TYR A 39 3.855 -13.477 -1.288 1.00 0.00 O ATOM 0 H TYR A 39 -0.588 -8.376 -3.637 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.637 -10.780 -2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.148 -8.621 -1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.816 -9.709 -0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.881 -9.679 -2.715 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.010 -11.857 0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.675 -11.353 -2.809 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.807 -13.529 0.346 1.00 0.00 H new ATOM 0 HH TYR A 39 3.690 -14.171 -0.616 1.00 0.00 H new ATOM 593 N VAL A 40 -3.407 -9.359 -1.072 1.00 0.00 N ATOM 594 CA VAL A 40 -4.612 -8.621 -0.711 1.00 0.00 C ATOM 595 C VAL A 40 -4.656 -8.339 0.786 1.00 0.00 C ATOM 596 O VAL A 40 -4.499 -9.245 1.605 1.00 0.00 O ATOM 597 CB VAL A 40 -5.884 -9.391 -1.115 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.125 -8.563 -0.822 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.826 -9.781 -2.584 1.00 0.00 C ATOM 0 H VAL A 40 -3.312 -10.264 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.580 -7.677 -1.255 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.939 -10.304 -0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.013 -9.123 -1.114 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.170 -8.340 0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.082 -7.631 -1.386 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.732 -10.324 -2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.747 -8.883 -3.196 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.957 -10.416 -2.758 1.00 0.00 H new ATOM 609 N PHE A 41 -4.869 -7.076 1.139 1.00 0.00 N ATOM 610 CA PHE A 41 -4.933 -6.673 2.539 1.00 0.00 C ATOM 611 C PHE A 41 -6.197 -5.863 2.815 1.00 0.00 C ATOM 612 O PHE A 41 -6.747 -5.224 1.917 1.00 0.00 O ATOM 613 CB PHE A 41 -3.697 -5.853 2.912 1.00 0.00 C ATOM 614 CG PHE A 41 -2.444 -6.309 2.221 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.290 -6.141 0.855 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.419 -6.906 2.938 1.00 0.00 C ATOM 617 CE1 PHE A 41 -1.138 -6.559 0.215 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.265 -7.326 2.305 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.125 -7.154 0.942 1.00 0.00 C ATOM 0 H PHE A 41 -5.000 -6.313 0.475 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.960 -7.575 3.150 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.877 -4.806 2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.548 -5.906 3.990 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.080 -5.678 0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.524 -7.044 4.004 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.030 -6.421 -0.851 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.527 -7.788 2.876 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.775 -7.484 0.445 1.00 0.00 H new ATOM 629 N CYS A 42 -6.653 -5.896 4.062 1.00 0.00 N ATOM 630 CA CYS A 42 -7.851 -5.167 4.459 1.00 0.00 C ATOM 631 C CYS A 42 -7.730 -3.687 4.106 1.00 0.00 C ATOM 632 O CYS A 42 -6.747 -3.262 3.500 1.00 0.00 O ATOM 633 CB CYS A 42 -8.097 -5.326 5.960 1.00 0.00 C ATOM 634 SG CYS A 42 -6.699 -4.799 7.003 1.00 0.00 S ATOM 0 H CYS A 42 -6.210 -6.421 4.816 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.697 -5.585 3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.980 -4.749 6.236 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.321 -6.372 6.172 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.336 -5.783 7.771 1.00 0.00 H new ATOM 639 N MET A 43 -8.736 -2.909 4.489 1.00 0.00 N ATOM 640 CA MET A 43 -8.742 -1.476 4.214 1.00 0.00 C ATOM 641 C MET A 43 -7.780 -0.741 5.143 1.00 0.00 C ATOM 642 O MET A 43 -7.632 0.479 5.060 1.00 0.00 O ATOM 643 CB MET A 43 -10.154 -0.910 4.372 1.00 0.00 C ATOM 644 CG MET A 43 -10.330 0.467 3.753 1.00 0.00 C ATOM 645 SD MET A 43 -11.586 1.451 4.591 1.00 0.00 S ATOM 646 CE MET A 43 -10.834 1.657 6.204 1.00 0.00 C ATOM 0 H MET A 43 -9.558 -3.246 4.991 1.00 0.00 H new ATOM 0 HA MET A 43 -8.412 -1.327 3.186 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.865 -1.598 3.915 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.398 -0.856 5.433 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.379 0.998 3.782 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.601 0.357 2.703 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.169 2.596 6.645 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.125 0.829 6.850 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.749 1.672 6.100 1.00 0.00 H new ATOM 656 N LEU A 44 -7.129 -1.490 6.026 1.00 0.00 N ATOM 657 CA LEU A 44 -6.181 -0.909 6.971 1.00 0.00 C ATOM 658 C LEU A 44 -4.745 -1.205 6.552 1.00 0.00 C ATOM 659 O LEU A 44 -3.843 -0.396 6.774 1.00 0.00 O ATOM 660 CB LEU A 44 -6.437 -1.452 8.378 1.00 0.00 C ATOM 661 CG LEU A 44 -7.881 -1.379 8.874 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.128 -2.422 9.953 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.197 0.015 9.394 1.00 0.00 C ATOM 0 H LEU A 44 -7.240 -2.501 6.108 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.323 0.172 6.974 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.116 -2.493 8.408 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.806 -0.904 9.077 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.544 -1.590 8.035 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.161 -2.355 10.294 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.944 -3.417 9.547 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.456 -2.243 10.793 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.229 0.048 9.743 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.527 0.256 10.219 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.061 0.742 8.593 1.00 0.00 H new ATOM 675 N HIS A 45 -4.539 -2.369 5.944 1.00 0.00 N ATOM 676 CA HIS A 45 -3.211 -2.770 5.491 1.00 0.00 C ATOM 677 C HIS A 45 -3.094 -2.645 3.975 1.00 0.00 C ATOM 678 O HIS A 45 -2.001 -2.750 3.417 1.00 0.00 O ATOM 679 CB HIS A 45 -2.916 -4.208 5.920 1.00 0.00 C ATOM 680 CG HIS A 45 -2.653 -4.352 7.388 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.260 -5.313 8.170 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.842 -3.653 8.215 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.834 -5.196 9.415 1.00 0.00 C ATOM 684 NE2 HIS A 45 -1.973 -4.196 9.469 1.00 0.00 N ATOM 0 H HIS A 45 -5.274 -3.051 5.754 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.480 -2.104 5.950 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.760 -4.841 5.646 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.051 -4.574 5.366 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.209 -2.822 7.940 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.138 -5.813 10.247 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.485 -3.879 10.306 1.00 0.00 H new ATOM 692 N ARG A 46 -4.225 -2.422 3.315 1.00 0.00 N ATOM 693 CA ARG A 46 -4.249 -2.285 1.863 1.00 0.00 C ATOM 694 C ARG A 46 -3.079 -1.434 1.379 1.00 0.00 C ATOM 695 O ARG A 46 -2.474 -1.722 0.345 1.00 0.00 O ATOM 696 CB ARG A 46 -5.570 -1.661 1.410 1.00 0.00 C ATOM 697 CG ARG A 46 -5.962 -0.424 2.202 1.00 0.00 C ATOM 698 CD ARG A 46 -7.038 0.378 1.486 1.00 0.00 C ATOM 699 NE ARG A 46 -7.026 1.784 1.881 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.240 2.698 1.322 1.00 0.00 C ATOM 701 NH1 ARG A 46 -5.406 2.355 0.350 1.00 0.00 N ATOM 702 NH2 ARG A 46 -6.287 3.957 1.736 1.00 0.00 N ATOM 0 H ARG A 46 -5.137 -2.332 3.762 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.157 -3.280 1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.495 -1.398 0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.362 -2.404 1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.322 -0.720 3.187 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.084 0.202 2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.890 0.303 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.016 -0.052 1.704 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.655 2.081 2.627 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.367 1.387 0.030 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.804 3.059 -0.077 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.927 4.224 2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.683 4.658 1.306 1.00 0.00 H new ATOM 716 N LEU A 47 -2.766 -0.385 2.131 1.00 0.00 N ATOM 717 CA LEU A 47 -1.668 0.509 1.778 1.00 0.00 C ATOM 718 C LEU A 47 -0.363 -0.265 1.623 1.00 0.00 C ATOM 719 O LEU A 47 -0.162 -1.318 2.228 1.00 0.00 O ATOM 720 CB LEU A 47 -1.506 1.595 2.844 1.00 0.00 C ATOM 721 CG LEU A 47 -2.675 2.570 2.991 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.791 3.050 4.430 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.508 3.750 2.045 1.00 0.00 C ATOM 0 H LEU A 47 -3.256 -0.132 2.989 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.907 0.977 0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.340 1.110 3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.607 2.168 2.617 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.595 2.047 2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.628 3.743 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.958 2.196 5.086 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.870 3.556 4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.349 4.433 2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.580 4.273 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.475 3.390 1.017 1.00 0.00 H new ATOM 735 N PRO A 48 0.546 0.268 0.793 1.00 0.00 N ATOM 736 CA PRO A 48 1.849 -0.355 0.541 1.00 0.00 C ATOM 737 C PRO A 48 2.770 -0.285 1.754 1.00 0.00 C ATOM 738 O PRO A 48 3.363 -1.286 2.153 1.00 0.00 O ATOM 739 CB PRO A 48 2.420 0.472 -0.613 1.00 0.00 C ATOM 740 CG PRO A 48 1.751 1.798 -0.497 1.00 0.00 C ATOM 741 CD PRO A 48 0.373 1.520 0.039 1.00 0.00 C ATOM 0 HA PRO A 48 1.756 -1.418 0.317 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.503 0.567 -0.534 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.210 0.006 -1.576 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.304 2.457 0.172 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.700 2.296 -1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 48 0.020 2.329 0.679 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.355 1.408 -0.764 1.00 0.00 H new ATOM 749 N GLU A 49 2.883 0.904 2.337 1.00 0.00 N ATOM 750 CA GLU A 49 3.733 1.104 3.505 1.00 0.00 C ATOM 751 C GLU A 49 3.309 0.187 4.649 1.00 0.00 C ATOM 752 O GLU A 49 4.123 -0.184 5.494 1.00 0.00 O ATOM 753 CB GLU A 49 3.678 2.564 3.960 1.00 0.00 C ATOM 754 CG GLU A 49 2.274 3.051 4.276 1.00 0.00 C ATOM 755 CD GLU A 49 2.266 4.405 4.959 1.00 0.00 C ATOM 756 OE1 GLU A 49 3.197 4.679 5.745 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.328 5.190 4.706 1.00 0.00 O ATOM 0 H GLU A 49 2.397 1.743 2.020 1.00 0.00 H new ATOM 0 HA GLU A 49 4.757 0.857 3.224 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.303 2.684 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.105 3.195 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.698 3.111 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.776 2.322 4.916 1.00 0.00 H new ATOM 764 N GLN A 50 2.030 -0.173 4.668 1.00 0.00 N ATOM 765 CA GLN A 50 1.498 -1.045 5.709 1.00 0.00 C ATOM 766 C GLN A 50 2.133 -2.429 5.637 1.00 0.00 C ATOM 767 O GLN A 50 2.514 -3.003 6.658 1.00 0.00 O ATOM 768 CB GLN A 50 -0.022 -1.161 5.579 1.00 0.00 C ATOM 769 CG GLN A 50 -0.761 0.125 5.912 1.00 0.00 C ATOM 770 CD GLN A 50 -0.840 0.383 7.404 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.067 -0.174 8.184 1.00 0.00 O ATOM 772 NE2 GLN A 50 -1.778 1.231 7.810 1.00 0.00 N ATOM 0 H GLN A 50 1.343 0.125 3.975 1.00 0.00 H new ATOM 0 HA GLN A 50 1.740 -0.604 6.676 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.269 -1.459 4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.375 -1.954 6.238 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.260 0.963 5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.770 0.077 5.502 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.398 1.670 7.129 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.879 1.443 8.803 1.00 0.00 H new ATOM 781 N HIS A 51 2.245 -2.961 4.424 1.00 0.00 N ATOM 782 CA HIS A 51 2.835 -4.279 4.218 1.00 0.00 C ATOM 783 C HIS A 51 4.184 -4.167 3.516 1.00 0.00 C ATOM 784 O HIS A 51 4.551 -5.026 2.714 1.00 0.00 O ATOM 785 CB HIS A 51 1.892 -5.161 3.399 1.00 0.00 C ATOM 786 CG HIS A 51 1.583 -4.608 2.041 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.483 -3.819 1.783 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.240 -4.733 0.864 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.474 -3.484 0.505 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.530 -4.025 -0.075 1.00 0.00 N ATOM 0 H HIS A 51 1.935 -2.500 3.569 1.00 0.00 H new ATOM 0 HA HIS A 51 2.991 -4.736 5.195 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.338 -6.149 3.287 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.960 -5.292 3.950 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.215 -3.538 2.471 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.152 -5.286 0.695 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.270 -2.872 0.018 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.778 -3.932 -1.060 1.00 0.00 H new ATOM 798 N ASP A 52 4.918 -3.103 3.822 1.00 0.00 N ATOM 799 CA ASP A 52 6.227 -2.878 3.221 1.00 0.00 C ATOM 800 C ASP A 52 6.258 -3.381 1.781 1.00 0.00 C ATOM 801 O ASP A 52 7.208 -4.044 1.363 1.00 0.00 O ATOM 802 CB ASP A 52 7.315 -3.575 4.040 1.00 0.00 C ATOM 803 CG ASP A 52 8.675 -2.930 3.863 1.00 0.00 C ATOM 804 OD1 ASP A 52 8.879 -1.819 4.397 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.537 -3.535 3.191 1.00 0.00 O ATOM 0 H ASP A 52 4.628 -2.382 4.483 1.00 0.00 H new ATOM 0 HA ASP A 52 6.417 -1.805 3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.041 -3.555 5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.372 -4.623 3.746 1.00 0.00 H new ATOM 810 N CYS A 53 5.211 -3.063 1.026 1.00 0.00 N ATOM 811 CA CYS A 53 5.116 -3.483 -0.366 1.00 0.00 C ATOM 812 C CYS A 53 6.486 -3.456 -1.038 1.00 0.00 C ATOM 813 O CYS A 53 7.294 -2.561 -0.789 1.00 0.00 O ATOM 814 CB CYS A 53 4.144 -2.580 -1.128 1.00 0.00 C ATOM 815 SG CYS A 53 3.647 -3.229 -2.756 1.00 0.00 S ATOM 0 H CYS A 53 4.416 -2.515 1.356 1.00 0.00 H new ATOM 0 HA CYS A 53 4.742 -4.507 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.251 -2.431 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.605 -1.601 -1.264 1.00 0.00 H new ATOM 0 HG CYS A 53 3.061 -4.379 -2.604 1.00 0.00 H new ATOM 820 N THR A 54 6.740 -4.443 -1.892 1.00 0.00 N ATOM 821 CA THR A 54 8.011 -4.534 -2.598 1.00 0.00 C ATOM 822 C THR A 54 7.961 -3.776 -3.920 1.00 0.00 C ATOM 823 O THR A 54 8.977 -3.270 -4.397 1.00 0.00 O ATOM 824 CB THR A 54 8.398 -5.999 -2.874 1.00 0.00 C ATOM 825 OG1 THR A 54 9.687 -6.057 -3.494 1.00 0.00 O ATOM 826 CG2 THR A 54 7.368 -6.670 -3.771 1.00 0.00 C ATOM 0 H THR A 54 6.082 -5.191 -2.111 1.00 0.00 H new ATOM 0 HA THR A 54 8.764 -4.083 -1.951 1.00 0.00 H new ATOM 0 HB THR A 54 8.429 -6.529 -1.922 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.926 -6.992 -3.665 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.662 -7.704 -3.952 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.393 -6.650 -3.284 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.310 -6.137 -4.720 1.00 0.00 H new ATOM 834 N PHE A 55 6.771 -3.699 -4.508 1.00 0.00 N ATOM 835 CA PHE A 55 6.589 -3.002 -5.776 1.00 0.00 C ATOM 836 C PHE A 55 6.980 -1.533 -5.650 1.00 0.00 C ATOM 837 O PHE A 55 7.384 -1.076 -4.580 1.00 0.00 O ATOM 838 CB PHE A 55 5.135 -3.116 -6.239 1.00 0.00 C ATOM 839 CG PHE A 55 4.979 -3.103 -7.733 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.657 -4.019 -8.522 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.155 -2.174 -8.349 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.516 -4.007 -9.897 1.00 0.00 C ATOM 843 CE2 PHE A 55 4.010 -2.159 -9.723 1.00 0.00 C ATOM 844 CZ PHE A 55 4.691 -3.077 -10.498 1.00 0.00 C ATOM 0 H PHE A 55 5.919 -4.110 -4.127 1.00 0.00 H new ATOM 0 HA PHE A 55 7.238 -3.470 -6.516 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.708 -4.038 -5.845 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.561 -2.292 -5.815 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.302 -4.750 -8.057 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.620 -1.454 -7.748 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.051 -4.725 -10.501 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.365 -1.430 -10.190 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.579 -3.068 -11.572 1.00 0.00 H new