USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 425 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 49 ASN : amide:sc=-0.00328 X(o=0.51,f=0.12) USER MOD Set 1.2: A 50 HIS : no HD1:sc= 0.255 K(o=0.51,f=-2.4) USER MOD Set 1.3: A 60 SER OG : rot -178:sc= 0.254 USER MOD Set 2.1: A 22 CYS SG : rot 96:sc= 0.446! USER MOD Set 2.2: A 25 CYS SG : rot -57:sc= -0.683 USER MOD Set 2.3: A 42 CYS SG : rot 88:sc= -1.27 USER MOD Set 2.4: A 45 CYS SG : rot 127:sc= -1.04 USER MOD Set 3.1: A 37 CYS SG : rot 95:sc= 0.282 USER MOD Set 3.2: A 39 HIS : no HD1:sc= -0.22 X(o=2.1,f=1.9) USER MOD Set 3.3: A 62 CYS SG : rot 145:sc= 1.21 USER MOD Set 3.4: A 65 CYS SG : rot -50:sc= 0.864 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.0956 X(o=-0.096,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN :FLIP amide:sc= -1.74 F(o=-2.4!,f=-1.7) USER MOD Single : A 47 THR OG1 : rot 90:sc= 0.193 USER MOD Single : A 51 LYS NZ :NH3+ 158:sc= -0.135 (180deg=-0.593) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 160:sc= -0.915 USER MOD Single : A 54 MET CE :methyl -179:sc= -3.37! (180deg=-3.51!) USER MOD Single : A 57 LYS NZ :NH3+ 178:sc= 0.444 (180deg=0.441) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -1.62 K(o=-1.6,f=-6.6!) USER MOD Single : A 73 ASN :FLIP amide:sc= -0.0893 F(o=-0.97,f=-0.089) USER MOD ----------------------------------------------------------------- ATOM 232 N GLU A 19 -5.393 -9.065 -26.445 1.00 0.00 N ATOM 233 CA GLU A 19 -6.402 -8.382 -27.247 1.00 0.00 C ATOM 234 C GLU A 19 -6.615 -6.954 -26.753 1.00 0.00 C ATOM 235 O GLU A 19 -6.473 -5.995 -27.511 1.00 0.00 O ATOM 236 CB GLU A 19 -7.724 -9.151 -27.205 1.00 0.00 C ATOM 237 CG GLU A 19 -8.246 -9.389 -25.798 1.00 0.00 C ATOM 238 CD GLU A 19 -9.282 -10.494 -25.739 1.00 0.00 C ATOM 239 OE1 GLU A 19 -8.944 -11.644 -26.090 1.00 0.00 O ATOM 240 OE2 GLU A 19 -10.431 -10.209 -25.342 1.00 0.00 O ATOM 0 HA GLU A 19 -6.046 -8.342 -28.276 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.473 -8.600 -27.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.591 -10.112 -27.702 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.412 -9.643 -25.143 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.682 -8.466 -25.416 1.00 0.00 H new ATOM 247 N VAL A 20 -6.958 -6.821 -25.475 1.00 0.00 N ATOM 248 CA VAL A 20 -7.190 -5.512 -24.878 1.00 0.00 C ATOM 249 C VAL A 20 -6.073 -5.143 -23.909 1.00 0.00 C ATOM 250 O VAL A 20 -5.736 -5.913 -23.009 1.00 0.00 O ATOM 251 CB VAL A 20 -8.537 -5.466 -24.133 1.00 0.00 C ATOM 252 CG1 VAL A 20 -8.900 -4.033 -23.772 1.00 0.00 C ATOM 253 CG2 VAL A 20 -9.632 -6.106 -24.972 1.00 0.00 C ATOM 0 H VAL A 20 -7.081 -7.605 -24.834 1.00 0.00 H new ATOM 0 HA VAL A 20 -7.210 -4.791 -25.695 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.440 -6.035 -23.208 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.855 -4.021 -23.246 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.127 -3.613 -23.129 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.979 -3.438 -24.682 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.577 -6.065 -24.430 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.730 -5.567 -25.914 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.375 -7.146 -25.174 1.00 0.00 H new ATOM 263 N THR A 21 -5.499 -3.959 -24.098 1.00 0.00 N ATOM 264 CA THR A 21 -4.419 -3.487 -23.242 1.00 0.00 C ATOM 265 C THR A 21 -4.780 -2.161 -22.581 1.00 0.00 C ATOM 266 O THR A 21 -5.514 -1.353 -23.148 1.00 0.00 O ATOM 267 CB THR A 21 -3.109 -3.313 -24.034 1.00 0.00 C ATOM 268 OG1 THR A 21 -2.826 -4.502 -24.779 1.00 0.00 O ATOM 269 CG2 THR A 21 -1.949 -3.005 -23.099 1.00 0.00 C ATOM 0 H THR A 21 -5.765 -3.309 -24.838 1.00 0.00 H new ATOM 0 HA THR A 21 -4.272 -4.245 -22.473 1.00 0.00 H new ATOM 0 HB THR A 21 -3.233 -2.476 -24.721 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.993 -4.383 -25.281 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.035 -2.886 -23.680 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.155 -2.083 -22.555 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.825 -3.824 -22.391 1.00 0.00 H new ATOM 277 N CYS A 22 -4.258 -1.944 -21.378 1.00 0.00 N ATOM 278 CA CYS A 22 -4.525 -0.716 -20.639 1.00 0.00 C ATOM 279 C CYS A 22 -3.606 0.409 -21.104 1.00 0.00 C ATOM 280 O CYS A 22 -2.382 0.282 -21.113 1.00 0.00 O ATOM 281 CB CYS A 22 -4.343 -0.950 -19.138 1.00 0.00 C ATOM 282 SG CYS A 22 -4.715 0.506 -18.108 1.00 0.00 S ATOM 0 H CYS A 22 -3.648 -2.603 -20.894 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.557 -0.422 -20.832 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.986 -1.774 -18.829 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.315 -1.261 -18.952 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.938 0.429 -17.674 1.00 0.00 H new ATOM 287 N PRO A 23 -4.210 1.540 -21.501 1.00 0.00 N ATOM 288 CA PRO A 23 -3.465 2.710 -21.975 1.00 0.00 C ATOM 289 C PRO A 23 -2.694 3.399 -20.854 1.00 0.00 C ATOM 290 O PRO A 23 -1.991 4.384 -21.086 1.00 0.00 O ATOM 291 CB PRO A 23 -4.560 3.632 -22.516 1.00 0.00 C ATOM 292 CG PRO A 23 -5.789 3.239 -21.770 1.00 0.00 C ATOM 293 CD PRO A 23 -5.665 1.762 -21.518 1.00 0.00 C ATOM 0 HA PRO A 23 -2.711 2.441 -22.715 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.313 4.680 -22.348 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.691 3.503 -23.590 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.869 3.790 -20.833 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.685 3.462 -22.349 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.126 1.475 -20.573 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.151 1.179 -22.300 1.00 0.00 H new ATOM 301 N ILE A 24 -2.830 2.876 -19.640 1.00 0.00 N ATOM 302 CA ILE A 24 -2.145 3.441 -18.484 1.00 0.00 C ATOM 303 C ILE A 24 -0.931 2.601 -18.100 1.00 0.00 C ATOM 304 O ILE A 24 0.211 3.010 -18.308 1.00 0.00 O ATOM 305 CB ILE A 24 -3.085 3.550 -17.270 1.00 0.00 C ATOM 306 CG1 ILE A 24 -4.048 4.726 -17.446 1.00 0.00 C ATOM 307 CG2 ILE A 24 -2.280 3.704 -15.988 1.00 0.00 C ATOM 308 CD1 ILE A 24 -5.364 4.544 -16.722 1.00 0.00 C ATOM 0 H ILE A 24 -3.408 2.062 -19.432 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.817 4.441 -18.769 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.671 2.633 -17.200 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.567 5.636 -17.086 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.244 4.868 -18.509 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.959 3.780 -15.139 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.633 2.837 -15.859 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.671 4.606 -16.047 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.996 5.416 -16.891 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.866 3.653 -17.099 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.179 4.432 -15.654 1.00 0.00 H new ATOM 320 N CYS A 25 -1.187 1.424 -17.540 1.00 0.00 N ATOM 321 CA CYS A 25 -0.117 0.524 -17.127 1.00 0.00 C ATOM 322 C CYS A 25 0.487 -0.191 -18.332 1.00 0.00 C ATOM 323 O CYS A 25 1.596 -0.722 -18.262 1.00 0.00 O ATOM 324 CB CYS A 25 -0.644 -0.502 -16.122 1.00 0.00 C ATOM 325 SG CYS A 25 -2.093 -1.438 -16.706 1.00 0.00 S ATOM 0 H CYS A 25 -2.127 1.071 -17.362 1.00 0.00 H new ATOM 0 HA CYS A 25 0.662 1.120 -16.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.155 -1.203 -15.882 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.906 0.012 -15.197 1.00 0.00 H new ATOM 0 HG CYS A 25 -3.048 -0.612 -17.014 1.00 0.00 H new ATOM 330 N LEU A 26 -0.250 -0.202 -19.438 1.00 0.00 N ATOM 331 CA LEU A 26 0.212 -0.852 -20.659 1.00 0.00 C ATOM 332 C LEU A 26 0.623 -2.295 -20.386 1.00 0.00 C ATOM 333 O LEU A 26 1.612 -2.781 -20.933 1.00 0.00 O ATOM 334 CB LEU A 26 1.388 -0.078 -21.258 1.00 0.00 C ATOM 335 CG LEU A 26 1.232 1.442 -21.316 1.00 0.00 C ATOM 336 CD1 LEU A 26 2.531 2.095 -21.760 1.00 0.00 C ATOM 337 CD2 LEU A 26 0.094 1.826 -22.251 1.00 0.00 C ATOM 0 H LEU A 26 -1.170 0.232 -19.514 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.612 -0.858 -21.373 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.282 -0.309 -20.679 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.560 -0.444 -22.270 1.00 0.00 H new ATOM 0 HG LEU A 26 0.991 1.802 -20.316 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.401 3.177 -21.795 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.323 1.848 -21.053 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.802 1.730 -22.751 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.003 2.911 -22.280 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.305 1.454 -23.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.837 1.388 -21.890 1.00 0.00 H new ATOM 349 N GLU A 27 -0.143 -2.973 -19.538 1.00 0.00 N ATOM 350 CA GLU A 27 0.142 -4.361 -19.195 1.00 0.00 C ATOM 351 C GLU A 27 -0.872 -5.301 -19.840 1.00 0.00 C ATOM 352 O GLU A 27 -0.546 -6.041 -20.770 1.00 0.00 O ATOM 353 CB GLU A 27 0.130 -4.546 -17.676 1.00 0.00 C ATOM 354 CG GLU A 27 1.345 -3.953 -16.981 1.00 0.00 C ATOM 355 CD GLU A 27 2.489 -4.942 -16.861 1.00 0.00 C ATOM 356 OE1 GLU A 27 2.562 -5.870 -17.694 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.312 -4.786 -15.935 1.00 0.00 O ATOM 0 H GLU A 27 -0.965 -2.584 -19.076 1.00 0.00 H new ATOM 0 HA GLU A 27 1.133 -4.607 -19.577 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.771 -4.086 -17.270 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.075 -5.611 -17.448 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.684 -3.077 -17.534 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.059 -3.611 -15.986 1.00 0.00 H new ATOM 364 N LEU A 28 -2.103 -5.267 -19.341 1.00 0.00 N ATOM 365 CA LEU A 28 -3.166 -6.116 -19.868 1.00 0.00 C ATOM 366 C LEU A 28 -4.518 -5.720 -19.284 1.00 0.00 C ATOM 367 O LEU A 28 -4.612 -5.322 -18.122 1.00 0.00 O ATOM 368 CB LEU A 28 -2.874 -7.585 -19.558 1.00 0.00 C ATOM 369 CG LEU A 28 -4.073 -8.532 -19.606 1.00 0.00 C ATOM 370 CD1 LEU A 28 -4.630 -8.617 -21.019 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.681 -9.914 -19.101 1.00 0.00 C ATOM 0 H LEU A 28 -2.390 -4.661 -18.572 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.204 -5.980 -20.949 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.125 -7.943 -20.265 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.429 -7.644 -18.565 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.851 -8.136 -18.954 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.483 -9.296 -21.034 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.949 -7.627 -21.345 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.858 -8.990 -21.693 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.546 -10.575 -19.142 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.886 -10.318 -19.727 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.330 -9.839 -18.072 1.00 0.00 H new ATOM 383 N LEU A 29 -5.564 -5.835 -20.095 1.00 0.00 N ATOM 384 CA LEU A 29 -6.913 -5.491 -19.658 1.00 0.00 C ATOM 385 C LEU A 29 -7.848 -6.689 -19.787 1.00 0.00 C ATOM 386 O LEU A 29 -8.336 -6.997 -20.875 1.00 0.00 O ATOM 387 CB LEU A 29 -7.452 -4.318 -20.478 1.00 0.00 C ATOM 388 CG LEU A 29 -7.065 -2.923 -19.988 1.00 0.00 C ATOM 389 CD1 LEU A 29 -7.895 -1.860 -20.692 1.00 0.00 C ATOM 390 CD2 LEU A 29 -7.233 -2.821 -18.479 1.00 0.00 C ATOM 0 H LEU A 29 -5.504 -6.164 -21.059 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.866 -5.201 -18.608 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.106 -4.429 -21.505 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.540 -4.385 -20.499 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.015 -2.753 -20.228 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.605 -0.873 -20.330 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.723 -1.917 -21.767 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.952 -2.027 -20.484 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.953 -1.821 -18.148 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.273 -3.012 -18.215 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.594 -3.557 -17.991 1.00 0.00 H new ATOM 402 N THR A 30 -8.097 -7.362 -18.668 1.00 0.00 N ATOM 403 CA THR A 30 -8.975 -8.526 -18.654 1.00 0.00 C ATOM 404 C THR A 30 -10.381 -8.148 -18.204 1.00 0.00 C ATOM 405 O THR A 30 -11.369 -8.574 -18.803 1.00 0.00 O ATOM 406 CB THR A 30 -8.431 -9.630 -17.728 1.00 0.00 C ATOM 407 OG1 THR A 30 -9.287 -10.776 -17.777 1.00 0.00 O ATOM 408 CG2 THR A 30 -8.325 -9.130 -16.295 1.00 0.00 C ATOM 0 H THR A 30 -7.703 -7.121 -17.759 1.00 0.00 H new ATOM 0 HA THR A 30 -9.013 -8.905 -19.675 1.00 0.00 H new ATOM 0 HB THR A 30 -7.435 -9.906 -18.074 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.933 -11.474 -17.187 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.939 -9.927 -15.659 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.649 -8.275 -16.257 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.311 -8.829 -15.941 1.00 0.00 H new ATOM 416 N GLN A 31 -10.464 -7.347 -17.147 1.00 0.00 N ATOM 417 CA GLN A 31 -11.751 -6.912 -16.617 1.00 0.00 C ATOM 418 C GLN A 31 -11.787 -5.397 -16.447 1.00 0.00 C ATOM 419 O GLN A 31 -12.054 -4.876 -15.365 1.00 0.00 O ATOM 420 CB GLN A 31 -12.032 -7.595 -15.277 1.00 0.00 C ATOM 421 CG GLN A 31 -12.695 -8.956 -15.415 1.00 0.00 C ATOM 422 CD GLN A 31 -12.899 -9.642 -14.079 1.00 0.00 C ATOM 423 OE1 GLN A 31 -14.015 -10.033 -13.732 1.00 0.00 O ATOM 424 NE2 GLN A 31 -11.821 -9.794 -13.319 1.00 0.00 N ATOM 0 H GLN A 31 -9.656 -6.986 -16.641 1.00 0.00 H new ATOM 0 HA GLN A 31 -12.524 -7.197 -17.331 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.094 -7.710 -14.734 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.671 -6.948 -14.676 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -13.659 -8.838 -15.910 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -12.083 -9.591 -16.056 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.916 -9.455 -13.645 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.898 -10.249 -12.410 1.00 0.00 H new ATOM 433 N PRO A 32 -11.511 -4.672 -17.541 1.00 0.00 N ATOM 434 CA PRO A 32 -11.505 -3.206 -17.539 1.00 0.00 C ATOM 435 C PRO A 32 -12.904 -2.621 -17.384 1.00 0.00 C ATOM 436 O PRO A 32 -13.892 -3.354 -17.327 1.00 0.00 O ATOM 437 CB PRO A 32 -10.925 -2.851 -18.910 1.00 0.00 C ATOM 438 CG PRO A 32 -11.238 -4.027 -19.770 1.00 0.00 C ATOM 439 CD PRO A 32 -11.184 -5.227 -18.866 1.00 0.00 C ATOM 0 HA PRO A 32 -10.934 -2.802 -16.703 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.374 -1.940 -19.306 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -9.850 -2.678 -18.852 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.223 -3.926 -20.226 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.518 -4.118 -20.583 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -11.900 -5.991 -19.169 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -10.198 -5.692 -18.875 1.00 0.00 H new ATOM 447 N LEU A 33 -12.983 -1.296 -17.317 1.00 0.00 N ATOM 448 CA LEU A 33 -14.263 -0.612 -17.170 1.00 0.00 C ATOM 449 C LEU A 33 -14.659 0.086 -18.467 1.00 0.00 C ATOM 450 O LEU A 33 -13.853 0.210 -19.389 1.00 0.00 O ATOM 451 CB LEU A 33 -14.191 0.406 -16.030 1.00 0.00 C ATOM 452 CG LEU A 33 -13.650 -0.115 -14.698 1.00 0.00 C ATOM 453 CD1 LEU A 33 -13.663 0.986 -13.650 1.00 0.00 C ATOM 454 CD2 LEU A 33 -14.460 -1.313 -14.226 1.00 0.00 C ATOM 0 H LEU A 33 -12.176 -0.674 -17.362 1.00 0.00 H new ATOM 0 HA LEU A 33 -15.022 -1.358 -16.935 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -13.566 1.239 -16.352 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -15.191 0.805 -15.862 1.00 0.00 H new ATOM 0 HG LEU A 33 -12.619 -0.435 -14.846 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -13.275 0.597 -12.709 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -13.039 1.815 -13.985 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -14.685 1.337 -13.504 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -14.061 -1.671 -13.277 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -15.501 -1.019 -14.094 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -14.399 -2.109 -14.968 1.00 0.00 H new ATOM 466 N SER A 34 -15.906 0.543 -18.530 1.00 0.00 N ATOM 467 CA SER A 34 -16.410 1.228 -19.714 1.00 0.00 C ATOM 468 C SER A 34 -16.715 2.691 -19.407 1.00 0.00 C ATOM 469 O SER A 34 -17.138 3.031 -18.301 1.00 0.00 O ATOM 470 CB SER A 34 -17.669 0.532 -20.235 1.00 0.00 C ATOM 471 OG SER A 34 -18.120 1.128 -21.438 1.00 0.00 O ATOM 0 H SER A 34 -16.585 0.451 -17.775 1.00 0.00 H new ATOM 0 HA SER A 34 -15.637 1.189 -20.482 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.461 -0.524 -20.405 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.455 0.585 -19.482 1.00 0.00 H new ATOM 0 HG SER A 34 -18.924 0.664 -21.751 1.00 0.00 H new ATOM 477 N LEU A 35 -16.497 3.554 -20.393 1.00 0.00 N ATOM 478 CA LEU A 35 -16.747 4.982 -20.230 1.00 0.00 C ATOM 479 C LEU A 35 -17.626 5.513 -21.358 1.00 0.00 C ATOM 480 O LEU A 35 -17.901 4.807 -22.329 1.00 0.00 O ATOM 481 CB LEU A 35 -15.426 5.751 -20.193 1.00 0.00 C ATOM 482 CG LEU A 35 -14.360 5.210 -19.239 1.00 0.00 C ATOM 483 CD1 LEU A 35 -13.036 5.924 -19.458 1.00 0.00 C ATOM 484 CD2 LEU A 35 -14.815 5.355 -17.794 1.00 0.00 C ATOM 0 H LEU A 35 -16.148 3.290 -21.314 1.00 0.00 H new ATOM 0 HA LEU A 35 -17.271 5.128 -19.286 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -15.009 5.766 -21.200 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -15.638 6.785 -19.920 1.00 0.00 H new ATOM 0 HG LEU A 35 -14.216 4.150 -19.449 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.290 5.526 -18.770 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.704 5.768 -20.484 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.164 6.991 -19.276 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -14.044 4.965 -17.129 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -14.988 6.408 -17.571 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -15.739 4.796 -17.646 1.00 0.00 H new ATOM 496 N ASP A 36 -18.063 6.760 -21.224 1.00 0.00 N ATOM 497 CA ASP A 36 -18.908 7.387 -22.234 1.00 0.00 C ATOM 498 C ASP A 36 -18.062 8.086 -23.293 1.00 0.00 C ATOM 499 O ASP A 36 -18.513 9.032 -23.939 1.00 0.00 O ATOM 500 CB ASP A 36 -19.860 8.390 -21.581 1.00 0.00 C ATOM 501 CG ASP A 36 -21.047 7.717 -20.921 1.00 0.00 C ATOM 502 OD1 ASP A 36 -21.992 7.339 -21.645 1.00 0.00 O ATOM 503 OD2 ASP A 36 -21.032 7.569 -19.681 1.00 0.00 O ATOM 0 H ASP A 36 -17.846 7.357 -20.426 1.00 0.00 H new ATOM 0 HA ASP A 36 -19.492 6.605 -22.720 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -19.316 8.971 -20.837 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -20.217 9.092 -22.335 1.00 0.00 H new ATOM 508 N CYS A 37 -16.831 7.614 -23.467 1.00 0.00 N ATOM 509 CA CYS A 37 -15.920 8.193 -24.446 1.00 0.00 C ATOM 510 C CYS A 37 -15.482 7.146 -25.466 1.00 0.00 C ATOM 511 O CYS A 37 -15.249 7.460 -26.633 1.00 0.00 O ATOM 512 CB CYS A 37 -14.695 8.785 -23.747 1.00 0.00 C ATOM 513 SG CYS A 37 -13.504 7.540 -23.153 1.00 0.00 S ATOM 0 H CYS A 37 -16.442 6.831 -22.941 1.00 0.00 H new ATOM 0 HA CYS A 37 -16.448 8.988 -24.972 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -14.187 9.459 -24.437 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -15.028 9.387 -22.901 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.578 7.364 -24.048 1.00 0.00 H new ATOM 518 N GLY A 38 -15.371 5.900 -25.017 1.00 0.00 N ATOM 519 CA GLY A 38 -14.961 4.826 -25.903 1.00 0.00 C ATOM 520 C GLY A 38 -13.565 4.322 -25.595 1.00 0.00 C ATOM 521 O GLY A 38 -12.795 4.010 -26.504 1.00 0.00 O ATOM 0 H GLY A 38 -15.558 5.615 -24.056 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -15.668 4.001 -25.820 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.998 5.176 -26.935 1.00 0.00 H new ATOM 525 N HIS A 39 -13.235 4.243 -24.309 1.00 0.00 N ATOM 526 CA HIS A 39 -11.921 3.775 -23.884 1.00 0.00 C ATOM 527 C HIS A 39 -12.014 3.030 -22.556 1.00 0.00 C ATOM 528 O HIS A 39 -12.577 3.538 -21.586 1.00 0.00 O ATOM 529 CB HIS A 39 -10.954 4.952 -23.756 1.00 0.00 C ATOM 530 CG HIS A 39 -10.584 5.569 -25.070 1.00 0.00 C ATOM 531 ND1 HIS A 39 -10.815 6.894 -25.370 1.00 0.00 N ATOM 532 CD2 HIS A 39 -9.994 5.034 -26.164 1.00 0.00 C ATOM 533 CE1 HIS A 39 -10.385 7.148 -26.593 1.00 0.00 C ATOM 534 NE2 HIS A 39 -9.882 6.035 -27.097 1.00 0.00 N ATOM 0 H HIS A 39 -13.860 4.497 -23.544 1.00 0.00 H new ATOM 0 HA HIS A 39 -11.545 3.087 -24.641 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -11.404 5.714 -23.120 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -10.047 4.614 -23.255 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.671 4.010 -26.281 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -10.436 8.103 -27.095 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -9.477 5.936 -28.028 1.00 0.00 H new ATOM 542 N SER A 40 -11.458 1.823 -22.519 1.00 0.00 N ATOM 543 CA SER A 40 -11.482 1.007 -21.311 1.00 0.00 C ATOM 544 C SER A 40 -10.237 1.253 -20.464 1.00 0.00 C ATOM 545 O SER A 40 -9.243 1.800 -20.944 1.00 0.00 O ATOM 546 CB SER A 40 -11.580 -0.476 -21.675 1.00 0.00 C ATOM 547 OG SER A 40 -12.249 -0.655 -22.911 1.00 0.00 O ATOM 0 H SER A 40 -10.985 1.389 -23.312 1.00 0.00 H new ATOM 0 HA SER A 40 -12.358 1.290 -20.728 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.580 -0.906 -21.734 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.112 -1.012 -20.889 1.00 0.00 H new ATOM 0 HG SER A 40 -12.297 -1.611 -23.122 1.00 0.00 H new ATOM 553 N PHE A 41 -10.299 0.846 -19.201 1.00 0.00 N ATOM 554 CA PHE A 41 -9.178 1.023 -18.285 1.00 0.00 C ATOM 555 C PHE A 41 -9.291 0.072 -17.097 1.00 0.00 C ATOM 556 O PHE A 41 -10.237 -0.710 -17.001 1.00 0.00 O ATOM 557 CB PHE A 41 -9.118 2.470 -17.791 1.00 0.00 C ATOM 558 CG PHE A 41 -9.013 3.477 -18.900 1.00 0.00 C ATOM 559 CD1 PHE A 41 -10.125 3.817 -19.653 1.00 0.00 C ATOM 560 CD2 PHE A 41 -7.802 4.086 -19.188 1.00 0.00 C ATOM 561 CE1 PHE A 41 -10.030 4.744 -20.674 1.00 0.00 C ATOM 562 CE2 PHE A 41 -7.701 5.014 -20.207 1.00 0.00 C ATOM 563 CZ PHE A 41 -8.817 5.344 -20.951 1.00 0.00 C ATOM 0 H PHE A 41 -11.113 0.391 -18.788 1.00 0.00 H new ATOM 0 HA PHE A 41 -8.260 0.793 -18.826 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -10.010 2.682 -17.202 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.262 2.583 -17.126 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.077 3.353 -19.440 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.926 3.832 -18.609 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -10.904 4.999 -21.255 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.751 5.481 -20.421 1.00 0.00 H new ATOM 0 HZ PHE A 41 -8.741 6.069 -21.747 1.00 0.00 H new ATOM 573 N CYS A 42 -8.318 0.144 -16.194 1.00 0.00 N ATOM 574 CA CYS A 42 -8.306 -0.709 -15.012 1.00 0.00 C ATOM 575 C CYS A 42 -9.080 -0.063 -13.867 1.00 0.00 C ATOM 576 O CYS A 42 -8.980 1.143 -13.640 1.00 0.00 O ATOM 577 CB CYS A 42 -6.867 -0.991 -14.576 1.00 0.00 C ATOM 578 SG CYS A 42 -5.886 -1.915 -15.801 1.00 0.00 S ATOM 0 H CYS A 42 -7.527 0.785 -16.259 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.792 -1.651 -15.269 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.370 -0.044 -14.368 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.885 -1.553 -13.642 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.331 -1.082 -16.631 1.00 0.00 H new ATOM 583 N GLN A 43 -9.850 -0.873 -13.149 1.00 0.00 N ATOM 584 CA GLN A 43 -10.641 -0.380 -12.027 1.00 0.00 C ATOM 585 C GLN A 43 -9.769 0.395 -11.045 1.00 0.00 C ATOM 586 O GLN A 43 -10.267 1.198 -10.257 1.00 0.00 O ATOM 587 CB GLN A 43 -11.327 -1.544 -11.309 1.00 0.00 C ATOM 588 CG GLN A 43 -12.066 -1.129 -10.047 1.00 0.00 C ATOM 589 CD GLN A 43 -13.360 -0.396 -10.343 1.00 0.00 C ATOM 590 OE1 GLN A 43 -13.269 0.915 -10.528 1.00 0.00 O flip ATOM 591 NE2 GLN A 43 -14.430 -1.002 -10.404 1.00 0.00 N flip ATOM 0 H GLN A 43 -9.943 -1.874 -13.324 1.00 0.00 H new ATOM 0 HA GLN A 43 -11.402 0.295 -12.420 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -12.031 -2.018 -11.993 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -10.578 -2.293 -11.052 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -12.283 -2.015 -9.450 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.420 -0.489 -9.446 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -14.454 -2.011 -10.255 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -15.292 -0.495 -10.603 1.00 0.00 H new ATOM 600 N ALA A 44 -8.464 0.149 -11.099 1.00 0.00 N ATOM 601 CA ALA A 44 -7.522 0.825 -10.215 1.00 0.00 C ATOM 602 C ALA A 44 -6.876 2.018 -10.912 1.00 0.00 C ATOM 603 O ALA A 44 -6.890 3.135 -10.393 1.00 0.00 O ATOM 604 CB ALA A 44 -6.456 -0.149 -9.735 1.00 0.00 C ATOM 0 H ALA A 44 -8.035 -0.513 -11.745 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.074 1.196 -9.352 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.760 0.369 -9.076 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.929 -0.967 -9.192 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -5.915 -0.548 -10.593 1.00 0.00 H new ATOM 610 N CYS A 45 -6.309 1.775 -12.089 1.00 0.00 N ATOM 611 CA CYS A 45 -5.657 2.829 -12.856 1.00 0.00 C ATOM 612 C CYS A 45 -6.560 4.052 -12.978 1.00 0.00 C ATOM 613 O CYS A 45 -6.106 5.189 -12.844 1.00 0.00 O ATOM 614 CB CYS A 45 -5.282 2.317 -14.248 1.00 0.00 C ATOM 615 SG CYS A 45 -4.001 1.021 -14.245 1.00 0.00 S ATOM 0 H CYS A 45 -6.288 0.857 -12.532 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.750 3.121 -12.327 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.177 1.927 -14.733 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.933 3.156 -14.850 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.422 -0.007 -14.920 1.00 0.00 H new ATOM 620 N LEU A 46 -7.842 3.811 -13.232 1.00 0.00 N ATOM 621 CA LEU A 46 -8.810 4.893 -13.372 1.00 0.00 C ATOM 622 C LEU A 46 -8.900 5.713 -12.088 1.00 0.00 C ATOM 623 O LEU A 46 -8.892 6.944 -12.123 1.00 0.00 O ATOM 624 CB LEU A 46 -10.187 4.328 -13.727 1.00 0.00 C ATOM 625 CG LEU A 46 -10.515 4.248 -15.218 1.00 0.00 C ATOM 626 CD1 LEU A 46 -11.559 3.173 -15.478 1.00 0.00 C ATOM 627 CD2 LEU A 46 -10.998 5.597 -15.731 1.00 0.00 C ATOM 0 H LEU A 46 -8.235 2.876 -13.345 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.473 5.547 -14.176 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -10.267 3.327 -13.304 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -10.946 4.941 -13.241 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.606 3.981 -15.756 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.780 3.131 -16.545 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.177 2.207 -15.148 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -12.470 3.410 -14.928 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.227 5.521 -16.794 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -11.895 5.893 -15.187 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.219 6.344 -15.580 1.00 0.00 H new ATOM 639 N THR A 47 -8.984 5.022 -10.955 1.00 0.00 N ATOM 640 CA THR A 47 -9.073 5.686 -9.661 1.00 0.00 C ATOM 641 C THR A 47 -7.859 6.573 -9.412 1.00 0.00 C ATOM 642 O THR A 47 -7.983 7.676 -8.881 1.00 0.00 O ATOM 643 CB THR A 47 -9.193 4.665 -8.514 1.00 0.00 C ATOM 644 OG1 THR A 47 -10.381 3.882 -8.676 1.00 0.00 O ATOM 645 CG2 THR A 47 -9.223 5.367 -7.165 1.00 0.00 C ATOM 0 H THR A 47 -8.992 4.003 -10.908 1.00 0.00 H new ATOM 0 HA THR A 47 -9.971 6.304 -9.684 1.00 0.00 H new ATOM 0 HB THR A 47 -8.321 4.012 -8.547 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.177 3.085 -9.208 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.308 4.625 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.304 5.938 -7.031 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.078 6.041 -7.125 1.00 0.00 H new ATOM 653 N ALA A 48 -6.685 6.084 -9.800 1.00 0.00 N ATOM 654 CA ALA A 48 -5.449 6.834 -9.621 1.00 0.00 C ATOM 655 C ALA A 48 -5.383 8.020 -10.577 1.00 0.00 C ATOM 656 O ALA A 48 -5.053 9.135 -10.176 1.00 0.00 O ATOM 657 CB ALA A 48 -4.246 5.924 -9.822 1.00 0.00 C ATOM 0 H ALA A 48 -6.565 5.172 -10.240 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.432 7.221 -8.602 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.329 6.497 -9.685 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.278 5.112 -9.095 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.268 5.509 -10.830 1.00 0.00 H new ATOM 663 N ASN A 49 -5.700 7.772 -11.844 1.00 0.00 N ATOM 664 CA ASN A 49 -5.675 8.820 -12.858 1.00 0.00 C ATOM 665 C ASN A 49 -6.534 10.007 -12.433 1.00 0.00 C ATOM 666 O ASN A 49 -6.130 11.162 -12.578 1.00 0.00 O ATOM 667 CB ASN A 49 -6.169 8.273 -14.198 1.00 0.00 C ATOM 668 CG ASN A 49 -6.415 9.371 -15.216 1.00 0.00 C ATOM 669 OD1 ASN A 49 -5.480 9.877 -15.836 1.00 0.00 O ATOM 670 ND2 ASN A 49 -7.677 9.743 -15.390 1.00 0.00 N ATOM 0 H ASN A 49 -5.977 6.854 -12.193 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.645 9.160 -12.969 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.434 7.572 -14.594 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -7.091 7.713 -14.041 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -7.904 10.477 -16.061 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -8.419 9.295 -14.853 1.00 0.00 H new ATOM 677 N HIS A 50 -7.719 9.716 -11.907 1.00 0.00 N ATOM 678 CA HIS A 50 -8.635 10.760 -11.460 1.00 0.00 C ATOM 679 C HIS A 50 -7.936 11.723 -10.505 1.00 0.00 C ATOM 680 O HIS A 50 -7.882 12.928 -10.751 1.00 0.00 O ATOM 681 CB HIS A 50 -9.854 10.140 -10.776 1.00 0.00 C ATOM 682 CG HIS A 50 -10.823 9.514 -11.731 1.00 0.00 C ATOM 683 ND1 HIS A 50 -10.484 9.149 -13.016 1.00 0.00 N ATOM 684 CD2 HIS A 50 -12.128 9.189 -11.581 1.00 0.00 C ATOM 685 CE1 HIS A 50 -11.539 8.627 -13.616 1.00 0.00 C ATOM 686 NE2 HIS A 50 -12.550 8.639 -12.767 1.00 0.00 N ATOM 0 H HIS A 50 -8.068 8.766 -11.780 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.965 11.319 -12.336 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.517 9.385 -10.066 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.369 10.910 -10.202 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.726 9.335 -10.694 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -11.569 8.254 -14.629 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.491 8.296 -12.960 1.00 0.00 H new ATOM 694 N LYS A 51 -7.402 11.184 -9.415 1.00 0.00 N ATOM 695 CA LYS A 51 -6.705 11.994 -8.422 1.00 0.00 C ATOM 696 C LYS A 51 -5.553 12.763 -9.060 1.00 0.00 C ATOM 697 O LYS A 51 -5.212 13.864 -8.626 1.00 0.00 O ATOM 698 CB LYS A 51 -6.178 11.109 -7.291 1.00 0.00 C ATOM 699 CG LYS A 51 -7.265 10.330 -6.571 1.00 0.00 C ATOM 700 CD LYS A 51 -6.743 9.004 -6.043 1.00 0.00 C ATOM 701 CE LYS A 51 -6.002 9.181 -4.726 1.00 0.00 C ATOM 702 NZ LYS A 51 -6.899 9.683 -3.648 1.00 0.00 N ATOM 0 H LYS A 51 -7.438 10.188 -9.196 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.415 12.712 -8.012 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.450 10.408 -7.699 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.651 11.732 -6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.653 10.925 -5.744 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.097 10.150 -7.252 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.575 8.314 -5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.076 8.555 -6.779 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.568 8.228 -4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.176 9.878 -4.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -6.494 9.445 -2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.996 10.715 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.835 9.239 -3.741 1.00 0.00 H new ATOM 716 N LYS A 52 -4.956 12.178 -10.093 1.00 0.00 N ATOM 717 CA LYS A 52 -3.844 12.808 -10.793 1.00 0.00 C ATOM 718 C LYS A 52 -4.298 14.079 -11.503 1.00 0.00 C ATOM 719 O LYS A 52 -3.760 15.161 -11.266 1.00 0.00 O ATOM 720 CB LYS A 52 -3.234 11.836 -11.805 1.00 0.00 C ATOM 721 CG LYS A 52 -1.786 12.143 -12.147 1.00 0.00 C ATOM 722 CD LYS A 52 -1.682 13.165 -13.266 1.00 0.00 C ATOM 723 CE LYS A 52 -0.245 13.619 -13.474 1.00 0.00 C ATOM 724 NZ LYS A 52 0.495 12.716 -14.398 1.00 0.00 N ATOM 0 H LYS A 52 -5.225 11.267 -10.464 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.088 13.075 -10.055 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.298 10.823 -11.407 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.827 11.857 -12.719 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.274 12.519 -11.261 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.279 11.225 -12.443 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.066 12.734 -14.191 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.307 14.027 -13.032 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.239 14.633 -13.875 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.267 13.654 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.470 13.060 -14.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.512 11.754 -14.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.021 12.702 -15.324 1.00 0.00 H new ATOM 738 N SER A 53 -5.292 13.941 -12.375 1.00 0.00 N ATOM 739 CA SER A 53 -5.818 15.079 -13.121 1.00 0.00 C ATOM 740 C SER A 53 -6.452 16.099 -12.182 1.00 0.00 C ATOM 741 O SER A 53 -6.623 17.265 -12.538 1.00 0.00 O ATOM 742 CB SER A 53 -6.846 14.608 -14.151 1.00 0.00 C ATOM 743 OG SER A 53 -7.514 15.708 -14.744 1.00 0.00 O ATOM 0 H SER A 53 -5.749 13.053 -12.582 1.00 0.00 H new ATOM 0 HA SER A 53 -4.987 15.558 -13.639 1.00 0.00 H new ATOM 0 HB2 SER A 53 -6.349 14.021 -14.923 1.00 0.00 H new ATOM 0 HB3 SER A 53 -7.573 13.953 -13.671 1.00 0.00 H new ATOM 0 HG SER A 53 -7.914 15.428 -15.594 1.00 0.00 H new ATOM 749 N MET A 54 -6.799 15.651 -10.980 1.00 0.00 N ATOM 750 CA MET A 54 -7.414 16.525 -9.987 1.00 0.00 C ATOM 751 C MET A 54 -6.574 17.780 -9.773 1.00 0.00 C ATOM 752 O MET A 54 -7.109 18.871 -9.570 1.00 0.00 O ATOM 753 CB MET A 54 -7.590 15.783 -8.661 1.00 0.00 C ATOM 754 CG MET A 54 -8.798 16.244 -7.862 1.00 0.00 C ATOM 755 SD MET A 54 -10.280 15.285 -8.226 1.00 0.00 S ATOM 756 CE MET A 54 -10.436 15.559 -9.989 1.00 0.00 C ATOM 0 H MET A 54 -6.665 14.689 -10.670 1.00 0.00 H new ATOM 0 HA MET A 54 -8.394 16.824 -10.360 1.00 0.00 H new ATOM 0 HB2 MET A 54 -7.683 14.716 -8.861 1.00 0.00 H new ATOM 0 HB3 MET A 54 -6.693 15.917 -8.057 1.00 0.00 H new ATOM 0 HG2 MET A 54 -8.574 16.170 -6.798 1.00 0.00 H new ATOM 0 HG3 MET A 54 -8.989 17.296 -8.075 1.00 0.00 H new ATOM 0 HE1 MET A 54 -11.321 15.042 -10.361 1.00 0.00 H new ATOM 0 HE2 MET A 54 -10.531 16.627 -10.184 1.00 0.00 H new ATOM 0 HE3 MET A 54 -9.551 15.174 -10.497 1.00 0.00 H new ATOM 766 N LEU A 55 -5.256 17.619 -9.818 1.00 0.00 N ATOM 767 CA LEU A 55 -4.341 18.739 -9.628 1.00 0.00 C ATOM 768 C LEU A 55 -3.691 19.141 -10.948 1.00 0.00 C ATOM 769 O LEU A 55 -3.375 20.311 -11.165 1.00 0.00 O ATOM 770 CB LEU A 55 -3.262 18.375 -8.606 1.00 0.00 C ATOM 771 CG LEU A 55 -2.487 17.086 -8.879 1.00 0.00 C ATOM 772 CD1 LEU A 55 -1.072 17.188 -8.330 1.00 0.00 C ATOM 773 CD2 LEU A 55 -3.210 15.891 -8.276 1.00 0.00 C ATOM 0 H LEU A 55 -4.797 16.723 -9.984 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.916 19.586 -9.254 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -2.550 19.198 -8.550 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -3.731 18.292 -7.626 1.00 0.00 H new ATOM 0 HG LEU A 55 -2.427 16.942 -9.958 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.535 16.261 -8.533 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -0.555 18.020 -8.809 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -1.111 17.356 -7.254 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -2.644 14.982 -8.480 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -3.302 16.027 -7.198 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.203 15.806 -8.717 1.00 0.00 H new ATOM 785 N ASP A 56 -3.497 18.165 -11.828 1.00 0.00 N ATOM 786 CA ASP A 56 -2.889 18.417 -13.129 1.00 0.00 C ATOM 787 C ASP A 56 -3.597 19.561 -13.848 1.00 0.00 C ATOM 788 O ASP A 56 -2.965 20.528 -14.273 1.00 0.00 O ATOM 789 CB ASP A 56 -2.931 17.153 -13.989 1.00 0.00 C ATOM 790 CG ASP A 56 -1.811 17.110 -15.010 1.00 0.00 C ATOM 791 OD1 ASP A 56 -0.632 17.093 -14.597 1.00 0.00 O ATOM 792 OD2 ASP A 56 -2.113 17.093 -16.221 1.00 0.00 O ATOM 0 H ASP A 56 -3.752 17.191 -11.664 1.00 0.00 H new ATOM 0 HA ASP A 56 -1.849 18.702 -12.967 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.865 16.276 -13.345 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.890 17.099 -14.504 1.00 0.00 H new ATOM 797 N LYS A 57 -4.914 19.443 -13.981 1.00 0.00 N ATOM 798 CA LYS A 57 -5.710 20.467 -14.648 1.00 0.00 C ATOM 799 C LYS A 57 -6.962 20.795 -13.840 1.00 0.00 C ATOM 800 O LYS A 57 -7.337 21.958 -13.704 1.00 0.00 O ATOM 801 CB LYS A 57 -6.104 20.001 -16.052 1.00 0.00 C ATOM 802 CG LYS A 57 -6.657 18.587 -16.091 1.00 0.00 C ATOM 803 CD LYS A 57 -8.168 18.574 -15.936 1.00 0.00 C ATOM 804 CE LYS A 57 -8.867 18.639 -17.285 1.00 0.00 C ATOM 805 NZ LYS A 57 -10.266 19.134 -17.162 1.00 0.00 N ATOM 0 H LYS A 57 -5.453 18.649 -13.636 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.103 21.369 -14.728 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.850 20.685 -16.457 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.232 20.059 -16.703 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.383 18.114 -17.034 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.204 17.996 -15.295 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.473 17.669 -15.410 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.479 19.420 -15.323 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.307 19.294 -17.953 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.871 17.648 -17.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.697 19.196 -18.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.816 18.477 -16.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.264 20.076 -16.720 1.00 0.00 H new ATOM 819 N GLY A 58 -7.603 19.760 -13.305 1.00 0.00 N ATOM 820 CA GLY A 58 -8.805 19.960 -12.516 1.00 0.00 C ATOM 821 C GLY A 58 -9.760 18.787 -12.607 1.00 0.00 C ATOM 822 O GLY A 58 -9.642 17.823 -11.851 1.00 0.00 O ATOM 0 H GLY A 58 -7.312 18.787 -13.404 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.529 20.120 -11.474 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.312 20.864 -12.854 1.00 0.00 H new ATOM 826 N GLU A 59 -10.710 18.869 -13.533 1.00 0.00 N ATOM 827 CA GLU A 59 -11.691 17.806 -13.717 1.00 0.00 C ATOM 828 C GLU A 59 -11.071 16.613 -14.438 1.00 0.00 C ATOM 829 O GLU A 59 -10.536 16.749 -15.539 1.00 0.00 O ATOM 830 CB GLU A 59 -12.896 18.324 -14.505 1.00 0.00 C ATOM 831 CG GLU A 59 -13.848 19.169 -13.677 1.00 0.00 C ATOM 832 CD GLU A 59 -14.945 18.347 -13.029 1.00 0.00 C ATOM 833 OE1 GLU A 59 -14.628 17.531 -12.138 1.00 0.00 O ATOM 834 OE2 GLU A 59 -16.121 18.520 -13.412 1.00 0.00 O ATOM 0 H GLU A 59 -10.821 19.660 -14.167 1.00 0.00 H new ATOM 0 HA GLU A 59 -12.025 17.479 -12.732 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.540 18.915 -15.349 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -13.442 17.475 -14.917 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -13.285 19.691 -12.903 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -14.298 19.931 -14.313 1.00 0.00 H new ATOM 841 N SER A 60 -11.148 15.444 -13.810 1.00 0.00 N ATOM 842 CA SER A 60 -10.591 14.227 -14.390 1.00 0.00 C ATOM 843 C SER A 60 -11.185 13.961 -15.770 1.00 0.00 C ATOM 844 O SER A 60 -12.402 13.995 -15.951 1.00 0.00 O ATOM 845 CB SER A 60 -10.853 13.033 -13.470 1.00 0.00 C ATOM 846 OG SER A 60 -10.554 11.811 -14.123 1.00 0.00 O ATOM 0 H SER A 60 -11.590 15.314 -12.900 1.00 0.00 H new ATOM 0 HA SER A 60 -9.515 14.365 -14.498 1.00 0.00 H new ATOM 0 HB2 SER A 60 -10.247 13.125 -12.568 1.00 0.00 H new ATOM 0 HB3 SER A 60 -11.896 13.035 -13.155 1.00 0.00 H new ATOM 0 HG SER A 60 -10.764 11.062 -13.527 1.00 0.00 H new ATOM 852 N SER A 61 -10.316 13.697 -16.740 1.00 0.00 N ATOM 853 CA SER A 61 -10.753 13.429 -18.105 1.00 0.00 C ATOM 854 C SER A 61 -9.968 12.269 -18.709 1.00 0.00 C ATOM 855 O SER A 61 -8.801 12.055 -18.380 1.00 0.00 O ATOM 856 CB SER A 61 -10.585 14.679 -18.972 1.00 0.00 C ATOM 857 OG SER A 61 -11.505 15.688 -18.595 1.00 0.00 O ATOM 0 H SER A 61 -9.305 13.663 -16.606 1.00 0.00 H new ATOM 0 HA SER A 61 -11.808 13.155 -18.075 1.00 0.00 H new ATOM 0 HB2 SER A 61 -9.567 15.057 -18.877 1.00 0.00 H new ATOM 0 HB3 SER A 61 -10.733 14.421 -20.021 1.00 0.00 H new ATOM 0 HG SER A 61 -11.377 16.476 -19.163 1.00 0.00 H new ATOM 863 N CYS A 62 -10.617 11.521 -19.595 1.00 0.00 N ATOM 864 CA CYS A 62 -9.982 10.381 -20.246 1.00 0.00 C ATOM 865 C CYS A 62 -8.533 10.697 -20.604 1.00 0.00 C ATOM 866 O CYS A 62 -8.243 11.623 -21.362 1.00 0.00 O ATOM 867 CB CYS A 62 -10.757 9.990 -21.505 1.00 0.00 C ATOM 868 SG CYS A 62 -10.176 8.451 -22.288 1.00 0.00 S ATOM 0 H CYS A 62 -11.583 11.684 -19.879 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.991 9.544 -19.548 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -11.811 9.880 -21.250 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -10.687 10.802 -22.229 1.00 0.00 H new ATOM 0 HG CYS A 62 -11.189 7.814 -22.796 1.00 0.00 H new ATOM 873 N PRO A 63 -7.601 9.909 -20.048 1.00 0.00 N ATOM 874 CA PRO A 63 -6.167 10.085 -20.295 1.00 0.00 C ATOM 875 C PRO A 63 -5.774 9.709 -21.719 1.00 0.00 C ATOM 876 O PRO A 63 -4.597 9.748 -22.080 1.00 0.00 O ATOM 877 CB PRO A 63 -5.515 9.130 -19.291 1.00 0.00 C ATOM 878 CG PRO A 63 -6.548 8.088 -19.034 1.00 0.00 C ATOM 879 CD PRO A 63 -7.875 8.787 -19.135 1.00 0.00 C ATOM 0 HA PRO A 63 -5.858 11.124 -20.180 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.603 8.692 -19.696 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.239 9.649 -18.373 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -6.476 7.280 -19.762 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.416 7.642 -18.048 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -8.648 8.127 -19.530 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -8.220 9.136 -18.162 1.00 0.00 H new ATOM 887 N VAL A 64 -6.766 9.347 -22.526 1.00 0.00 N ATOM 888 CA VAL A 64 -6.524 8.967 -23.913 1.00 0.00 C ATOM 889 C VAL A 64 -7.031 10.037 -24.873 1.00 0.00 C ATOM 890 O VAL A 64 -6.292 10.513 -25.735 1.00 0.00 O ATOM 891 CB VAL A 64 -7.200 7.625 -24.253 1.00 0.00 C ATOM 892 CG1 VAL A 64 -6.986 7.276 -25.718 1.00 0.00 C ATOM 893 CG2 VAL A 64 -6.673 6.520 -23.350 1.00 0.00 C ATOM 0 H VAL A 64 -7.745 9.309 -22.243 1.00 0.00 H new ATOM 0 HA VAL A 64 -5.445 8.862 -24.029 1.00 0.00 H new ATOM 0 HB VAL A 64 -8.272 7.723 -24.081 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.470 6.325 -25.940 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -7.416 8.057 -26.345 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -5.918 7.195 -25.921 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.161 5.579 -23.604 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -5.597 6.419 -23.488 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -6.883 6.769 -22.310 1.00 0.00 H new ATOM 903 N CYS A 65 -8.296 10.411 -24.718 1.00 0.00 N ATOM 904 CA CYS A 65 -8.904 11.426 -25.571 1.00 0.00 C ATOM 905 C CYS A 65 -9.193 12.699 -24.781 1.00 0.00 C ATOM 906 O CYS A 65 -9.310 13.783 -25.352 1.00 0.00 O ATOM 907 CB CYS A 65 -10.197 10.892 -26.191 1.00 0.00 C ATOM 908 SG CYS A 65 -11.460 10.405 -24.972 1.00 0.00 S ATOM 0 H CYS A 65 -8.921 10.027 -24.009 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.199 11.666 -26.367 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.615 11.656 -26.847 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -9.959 10.031 -26.816 1.00 0.00 H new ATOM 0 HG CYS A 65 -10.924 9.627 -24.079 1.00 0.00 H new ATOM 913 N ARG A 66 -9.307 12.558 -23.464 1.00 0.00 N ATOM 914 CA ARG A 66 -9.583 13.696 -22.595 1.00 0.00 C ATOM 915 C ARG A 66 -10.966 14.275 -22.880 1.00 0.00 C ATOM 916 O ARG A 66 -11.138 15.492 -22.950 1.00 0.00 O ATOM 917 CB ARG A 66 -8.517 14.777 -22.782 1.00 0.00 C ATOM 918 CG ARG A 66 -7.094 14.255 -22.672 1.00 0.00 C ATOM 919 CD ARG A 66 -6.582 14.329 -21.242 1.00 0.00 C ATOM 920 NE ARG A 66 -5.921 15.601 -20.962 1.00 0.00 N ATOM 921 CZ ARG A 66 -5.763 16.094 -19.739 1.00 0.00 C ATOM 922 NH1 ARG A 66 -6.215 15.424 -18.688 1.00 0.00 N ATOM 923 NH2 ARG A 66 -5.151 17.258 -19.565 1.00 0.00 N ATOM 0 H ARG A 66 -9.213 11.667 -22.976 1.00 0.00 H new ATOM 0 HA ARG A 66 -9.560 13.347 -21.563 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.650 15.241 -23.759 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.668 15.557 -22.035 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -7.056 13.223 -23.020 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -6.441 14.835 -23.324 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.414 14.193 -20.552 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -5.884 13.511 -21.064 1.00 0.00 H new ATOM 0 HE ARG A 66 -5.561 16.140 -21.749 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.685 14.528 -18.818 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -6.093 15.804 -17.750 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.801 17.776 -20.371 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -5.030 17.635 -18.625 1.00 0.00 H new ATOM 937 N ILE A 67 -11.947 13.394 -23.045 1.00 0.00 N ATOM 938 CA ILE A 67 -13.314 13.818 -23.322 1.00 0.00 C ATOM 939 C ILE A 67 -13.867 14.669 -22.184 1.00 0.00 C ATOM 940 O ILE A 67 -13.389 14.596 -21.052 1.00 0.00 O ATOM 941 CB ILE A 67 -14.244 12.611 -23.544 1.00 0.00 C ATOM 942 CG1 ILE A 67 -15.611 13.078 -24.049 1.00 0.00 C ATOM 943 CG2 ILE A 67 -14.393 11.813 -22.257 1.00 0.00 C ATOM 944 CD1 ILE A 67 -16.437 11.971 -24.666 1.00 0.00 C ATOM 0 H ILE A 67 -11.821 12.383 -22.992 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.281 14.413 -24.235 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.800 11.964 -24.300 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -16.166 13.515 -23.219 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -15.467 13.867 -24.787 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.053 10.963 -22.430 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -13.415 11.453 -21.937 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -14.817 12.450 -21.481 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -17.393 12.374 -25.002 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -15.902 11.549 -25.517 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -16.612 11.191 -23.925 1.00 0.00 H new ATOM 956 N SER A 68 -14.879 15.474 -22.492 1.00 0.00 N ATOM 957 CA SER A 68 -15.497 16.341 -21.495 1.00 0.00 C ATOM 958 C SER A 68 -16.588 15.598 -20.730 1.00 0.00 C ATOM 959 O SER A 68 -17.563 16.197 -20.278 1.00 0.00 O ATOM 960 CB SER A 68 -16.085 17.585 -22.164 1.00 0.00 C ATOM 961 OG SER A 68 -16.068 18.694 -21.283 1.00 0.00 O ATOM 0 H SER A 68 -15.288 15.544 -23.424 1.00 0.00 H new ATOM 0 HA SER A 68 -14.726 16.647 -20.788 1.00 0.00 H new ATOM 0 HB2 SER A 68 -15.516 17.822 -23.063 1.00 0.00 H new ATOM 0 HB3 SER A 68 -17.109 17.383 -22.479 1.00 0.00 H new ATOM 0 HG SER A 68 -16.447 19.477 -21.735 1.00 0.00 H new ATOM 967 N TYR A 69 -16.415 14.288 -20.590 1.00 0.00 N ATOM 968 CA TYR A 69 -17.385 13.461 -19.882 1.00 0.00 C ATOM 969 C TYR A 69 -17.215 13.592 -18.372 1.00 0.00 C ATOM 970 O TYR A 69 -16.120 13.869 -17.882 1.00 0.00 O ATOM 971 CB TYR A 69 -17.237 11.996 -20.297 1.00 0.00 C ATOM 972 CG TYR A 69 -16.200 11.241 -19.497 1.00 0.00 C ATOM 973 CD1 TYR A 69 -15.005 11.845 -19.127 1.00 0.00 C ATOM 974 CD2 TYR A 69 -16.416 9.925 -19.110 1.00 0.00 C ATOM 975 CE1 TYR A 69 -14.054 11.159 -18.396 1.00 0.00 C ATOM 976 CE2 TYR A 69 -15.472 9.231 -18.378 1.00 0.00 C ATOM 977 CZ TYR A 69 -14.293 9.852 -18.024 1.00 0.00 C ATOM 978 OH TYR A 69 -13.349 9.166 -17.295 1.00 0.00 O ATOM 0 H TYR A 69 -15.613 13.776 -20.957 1.00 0.00 H new ATOM 0 HA TYR A 69 -18.383 13.809 -20.148 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -18.200 11.498 -20.189 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -16.972 11.952 -21.353 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -14.816 12.868 -19.416 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -17.338 9.435 -19.386 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -13.129 11.643 -18.118 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -15.656 8.208 -18.085 1.00 0.00 H new ATOM 0 HH TYR A 69 -13.672 8.259 -17.114 1.00 0.00 H new ATOM 988 N GLN A 70 -18.306 13.392 -17.640 1.00 0.00 N ATOM 989 CA GLN A 70 -18.277 13.488 -16.185 1.00 0.00 C ATOM 990 C GLN A 70 -17.893 12.152 -15.558 1.00 0.00 C ATOM 991 O GLN A 70 -18.633 11.170 -15.629 1.00 0.00 O ATOM 992 CB GLN A 70 -19.640 13.940 -15.656 1.00 0.00 C ATOM 993 CG GLN A 70 -19.897 15.428 -15.831 1.00 0.00 C ATOM 994 CD GLN A 70 -19.082 16.277 -14.876 1.00 0.00 C ATOM 995 OE1 GLN A 70 -17.881 16.062 -14.706 1.00 0.00 O ATOM 996 NE2 GLN A 70 -19.731 17.249 -14.245 1.00 0.00 N ATOM 0 H GLN A 70 -19.220 13.163 -18.030 1.00 0.00 H new ATOM 0 HA GLN A 70 -17.524 14.227 -15.910 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -20.423 13.382 -16.169 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -19.711 13.689 -14.598 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -19.663 15.715 -16.856 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -20.957 15.630 -15.677 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -20.726 17.392 -14.416 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -19.234 17.852 -13.590 1.00 0.00 H new ATOM 1005 N PRO A 71 -16.708 12.111 -14.931 1.00 0.00 N ATOM 1006 CA PRO A 71 -16.199 10.900 -14.280 1.00 0.00 C ATOM 1007 C PRO A 71 -16.987 10.542 -13.024 1.00 0.00 C ATOM 1008 O PRO A 71 -16.687 9.555 -12.353 1.00 0.00 O ATOM 1009 CB PRO A 71 -14.758 11.271 -13.919 1.00 0.00 C ATOM 1010 CG PRO A 71 -14.766 12.756 -13.805 1.00 0.00 C ATOM 1011 CD PRO A 71 -15.775 13.243 -14.808 1.00 0.00 C ATOM 0 HA PRO A 71 -16.280 10.025 -14.925 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -14.452 10.804 -12.983 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -14.059 10.937 -14.686 1.00 0.00 H new ATOM 0 HG2 PRO A 71 -15.036 13.068 -12.796 1.00 0.00 H new ATOM 0 HG3 PRO A 71 -13.779 13.169 -14.013 1.00 0.00 H new ATOM 0 HD2 PRO A 71 -16.281 14.145 -14.463 1.00 0.00 H new ATOM 0 HD3 PRO A 71 -15.308 13.484 -15.763 1.00 0.00 H new ATOM 1019 N GLU A 72 -17.996 11.350 -12.714 1.00 0.00 N ATOM 1020 CA GLU A 72 -18.826 11.117 -11.538 1.00 0.00 C ATOM 1021 C GLU A 72 -19.787 9.954 -11.772 1.00 0.00 C ATOM 1022 O GLU A 72 -19.837 9.009 -10.986 1.00 0.00 O ATOM 1023 CB GLU A 72 -19.614 12.380 -11.184 1.00 0.00 C ATOM 1024 CG GLU A 72 -18.734 13.568 -10.834 1.00 0.00 C ATOM 1025 CD GLU A 72 -19.414 14.896 -11.100 1.00 0.00 C ATOM 1026 OE1 GLU A 72 -20.345 15.249 -10.346 1.00 0.00 O ATOM 1027 OE2 GLU A 72 -19.015 15.584 -12.063 1.00 0.00 O ATOM 0 H GLU A 72 -18.258 12.171 -13.260 1.00 0.00 H new ATOM 0 HA GLU A 72 -18.169 10.862 -10.706 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -20.253 12.647 -12.026 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -20.271 12.164 -10.341 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -18.455 13.511 -9.782 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -17.811 13.514 -11.412 1.00 0.00 H new ATOM 1034 N ASN A 73 -20.547 10.032 -12.859 1.00 0.00 N ATOM 1035 CA ASN A 73 -21.507 8.987 -13.197 1.00 0.00 C ATOM 1036 C ASN A 73 -20.916 8.012 -14.210 1.00 0.00 C ATOM 1037 O ASN A 73 -20.832 8.314 -15.401 1.00 0.00 O ATOM 1038 CB ASN A 73 -22.790 9.606 -13.756 1.00 0.00 C ATOM 1039 CG ASN A 73 -23.473 10.522 -12.759 1.00 0.00 C ATOM 1040 OD1 ASN A 73 -22.844 11.655 -12.469 1.00 0.00 O flip ATOM 1041 ND2 ASN A 73 -24.553 10.214 -12.256 1.00 0.00 N flip ATOM 0 H ASN A 73 -20.517 10.807 -13.521 1.00 0.00 H new ATOM 0 HA ASN A 73 -21.744 8.437 -12.286 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -22.555 10.168 -14.660 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -23.478 8.811 -14.045 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -25.000 9.333 -12.508 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -25.001 10.840 -11.587 1.00 0.00 H new ATOM 1048 N ILE A 74 -20.508 6.843 -13.729 1.00 0.00 N ATOM 1049 CA ILE A 74 -19.926 5.823 -14.593 1.00 0.00 C ATOM 1050 C ILE A 74 -20.082 4.433 -13.984 1.00 0.00 C ATOM 1051 O ILE A 74 -19.882 4.243 -12.785 1.00 0.00 O ATOM 1052 CB ILE A 74 -18.432 6.092 -14.854 1.00 0.00 C ATOM 1053 CG1 ILE A 74 -18.240 7.485 -15.456 1.00 0.00 C ATOM 1054 CG2 ILE A 74 -17.856 5.027 -15.775 1.00 0.00 C ATOM 1055 CD1 ILE A 74 -16.792 7.838 -15.714 1.00 0.00 C ATOM 0 H ILE A 74 -20.570 6.578 -12.746 1.00 0.00 H new ATOM 0 HA ILE A 74 -20.465 5.865 -15.539 1.00 0.00 H new ATOM 0 HB ILE A 74 -17.899 6.051 -13.904 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -18.793 7.546 -16.393 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -18.672 8.226 -14.783 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -16.800 5.230 -15.950 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -17.965 4.047 -15.311 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -18.390 5.040 -16.725 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -16.732 8.839 -16.141 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -16.238 7.810 -14.776 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -16.361 7.120 -16.412 1.00 0.00 H new ATOM 1067 N ARG A 75 -20.439 3.464 -14.821 1.00 0.00 N ATOM 1068 CA ARG A 75 -20.622 2.091 -14.366 1.00 0.00 C ATOM 1069 C ARG A 75 -20.150 1.100 -15.426 1.00 0.00 C ATOM 1070 O ARG A 75 -20.238 1.351 -16.628 1.00 0.00 O ATOM 1071 CB ARG A 75 -22.092 1.834 -14.030 1.00 0.00 C ATOM 1072 CG ARG A 75 -23.007 1.855 -15.243 1.00 0.00 C ATOM 1073 CD ARG A 75 -24.468 1.964 -14.837 1.00 0.00 C ATOM 1074 NE ARG A 75 -25.368 1.619 -15.934 1.00 0.00 N ATOM 1075 CZ ARG A 75 -26.620 1.211 -15.757 1.00 0.00 C ATOM 1076 NH1 ARG A 75 -27.117 1.098 -14.533 1.00 0.00 N ATOM 1077 NH2 ARG A 75 -27.377 0.916 -16.806 1.00 0.00 N ATOM 0 H ARG A 75 -20.607 3.604 -15.817 1.00 0.00 H new ATOM 0 HA ARG A 75 -20.021 1.949 -13.468 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -22.179 0.866 -13.537 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -22.430 2.587 -13.318 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -22.743 2.696 -15.885 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -22.858 0.948 -15.828 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -24.659 1.305 -13.990 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -24.677 2.980 -14.503 1.00 0.00 H new ATOM 0 HE ARG A 75 -25.016 1.695 -16.888 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -26.538 1.325 -13.724 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -28.078 0.785 -14.400 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -26.998 1.002 -17.749 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -28.338 0.603 -16.669 1.00 0.00 H new