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 50 HIS : no HD1:sc= -1.62 K(o=-2.8,f=-4.5!) USER MOD Set 1.2: A 60 SER OG : rot 120:sc= -1.19 USER MOD Set 2.1: A 22 CYS SG : rot 97:sc= 0.366! USER MOD Set 2.2: A 25 CYS SG : rot -55:sc= -0.642 USER MOD Set 2.3: A 42 CYS SG : rot 88:sc= -0.308 USER MOD Set 2.4: A 45 CYS SG : rot 128:sc= -1.03 USER MOD Set 3.1: A 37 CYS SG : rot 177:sc= 0.877 USER MOD Set 3.2: A 39 HIS : no HE2:sc= -0.199 X(o=3.4,f=3.1) USER MOD Set 3.3: A 62 CYS SG : rot 39:sc= 1.73 USER MOD Set 3.4: A 65 CYS SG : rot -46:sc= 0.964 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= -1.07 K(o=-1.1,f=-2.3!) 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 : amide:sc= -0.249 X(o=-0.25,f=0) USER MOD Single : A 47 THR OG1 : rot 92:sc= 0.032 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.44 F(o=-1.4,f=-0.44) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot -167:sc= -0.59 USER MOD Single : A 54 MET CE :methyl -121:sc= -0.0227 (180deg=-0.245) USER MOD Single : A 57 LYS NZ :NH3+ -110:sc= 0.122 (180deg=0) USER MOD Single : A 61 SER OG : rot 91:sc= 0.117 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 165:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.0268 X(o=-0.027,f=-0.16) USER MOD Single : A 73 ASN :FLIP amide:sc= -0.516 F(o=-1.3,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 232 N GLU A 19 -5.855 -9.469 -26.113 1.00 0.00 N ATOM 233 CA GLU A 19 -5.920 -8.380 -27.080 1.00 0.00 C ATOM 234 C GLU A 19 -6.201 -7.051 -26.384 1.00 0.00 C ATOM 235 O GLU A 19 -5.668 -6.010 -26.770 1.00 0.00 O ATOM 236 CB GLU A 19 -7.002 -8.660 -28.125 1.00 0.00 C ATOM 237 CG GLU A 19 -8.410 -8.670 -27.555 1.00 0.00 C ATOM 238 CD GLU A 19 -8.711 -9.930 -26.766 1.00 0.00 C ATOM 239 OE1 GLU A 19 -8.391 -11.030 -27.263 1.00 0.00 O ATOM 240 OE2 GLU A 19 -9.266 -9.815 -25.654 1.00 0.00 O ATOM 0 HA GLU A 19 -4.953 -8.312 -27.578 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.942 -7.905 -28.909 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.802 -9.623 -28.594 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.543 -7.801 -26.910 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.128 -8.575 -28.369 1.00 0.00 H new ATOM 247 N VAL A 20 -7.043 -7.094 -25.357 1.00 0.00 N ATOM 248 CA VAL A 20 -7.395 -5.894 -24.606 1.00 0.00 C ATOM 249 C VAL A 20 -6.311 -5.540 -23.595 1.00 0.00 C ATOM 250 O VAL A 20 -6.110 -6.249 -22.608 1.00 0.00 O ATOM 251 CB VAL A 20 -8.735 -6.069 -23.866 1.00 0.00 C ATOM 252 CG1 VAL A 20 -9.115 -4.788 -23.140 1.00 0.00 C ATOM 253 CG2 VAL A 20 -9.829 -6.485 -24.837 1.00 0.00 C ATOM 0 H VAL A 20 -7.494 -7.947 -25.026 1.00 0.00 H new ATOM 0 HA VAL A 20 -7.490 -5.084 -25.329 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.620 -6.859 -23.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -10.064 -4.931 -22.623 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.341 -4.537 -22.415 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -9.213 -3.976 -23.861 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.768 -6.604 -24.297 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.946 -5.719 -25.604 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.558 -7.430 -25.307 1.00 0.00 H new ATOM 263 N THR A 21 -5.613 -4.437 -23.846 1.00 0.00 N ATOM 264 CA THR A 21 -4.548 -3.988 -22.958 1.00 0.00 C ATOM 265 C THR A 21 -4.881 -2.635 -22.340 1.00 0.00 C ATOM 266 O THR A 21 -5.600 -1.830 -22.933 1.00 0.00 O ATOM 267 CB THR A 21 -3.203 -3.882 -23.703 1.00 0.00 C ATOM 268 OG1 THR A 21 -2.925 -5.109 -24.387 1.00 0.00 O ATOM 269 CG2 THR A 21 -2.072 -3.567 -22.735 1.00 0.00 C ATOM 0 H THR A 21 -5.766 -3.838 -24.657 1.00 0.00 H new ATOM 0 HA THR A 21 -4.460 -4.734 -22.168 1.00 0.00 H new ATOM 0 HB THR A 21 -3.276 -3.071 -24.428 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.070 -5.034 -24.860 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.133 -3.497 -23.283 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.273 -2.619 -22.237 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.999 -4.360 -21.990 1.00 0.00 H new ATOM 277 N CYS A 22 -4.354 -2.389 -21.146 1.00 0.00 N ATOM 278 CA CYS A 22 -4.595 -1.133 -20.446 1.00 0.00 C ATOM 279 C CYS A 22 -3.641 -0.047 -20.935 1.00 0.00 C ATOM 280 O CYS A 22 -2.420 -0.206 -20.923 1.00 0.00 O ATOM 281 CB CYS A 22 -4.434 -1.327 -18.937 1.00 0.00 C ATOM 282 SG CYS A 22 -4.792 0.165 -17.954 1.00 0.00 S ATOM 0 H CYS A 22 -3.756 -3.044 -20.642 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.617 -0.818 -20.658 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.095 -2.131 -18.612 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.414 -1.650 -18.730 1.00 0.00 H new ATOM 0 HG CYS A 22 -6.014 0.112 -17.514 1.00 0.00 H new ATOM 287 N PRO A 23 -4.210 1.085 -21.376 1.00 0.00 N ATOM 288 CA PRO A 23 -3.430 2.221 -21.876 1.00 0.00 C ATOM 289 C PRO A 23 -2.655 2.926 -20.768 1.00 0.00 C ATOM 290 O PRO A 23 -1.944 3.899 -21.017 1.00 0.00 O ATOM 291 CB PRO A 23 -4.494 3.153 -22.461 1.00 0.00 C ATOM 292 CG PRO A 23 -5.741 2.815 -21.719 1.00 0.00 C ATOM 293 CD PRO A 23 -5.659 1.344 -21.418 1.00 0.00 C ATOM 0 HA PRO A 23 -2.674 1.909 -22.597 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.223 4.200 -22.324 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.615 2.993 -23.532 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.819 3.397 -20.801 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.624 3.042 -22.316 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.138 1.100 -20.470 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.152 0.748 -22.187 1.00 0.00 H new ATOM 301 N ILE A 24 -2.798 2.428 -19.544 1.00 0.00 N ATOM 302 CA ILE A 24 -2.110 3.009 -18.398 1.00 0.00 C ATOM 303 C ILE A 24 -0.921 2.152 -17.977 1.00 0.00 C ATOM 304 O ILE A 24 0.233 2.534 -18.169 1.00 0.00 O ATOM 305 CB ILE A 24 -3.059 3.177 -17.197 1.00 0.00 C ATOM 306 CG1 ILE A 24 -3.976 4.383 -17.409 1.00 0.00 C ATOM 307 CG2 ILE A 24 -2.263 3.329 -15.910 1.00 0.00 C ATOM 308 CD1 ILE A 24 -5.329 4.237 -16.749 1.00 0.00 C ATOM 0 H ILE A 24 -3.384 1.624 -19.321 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.754 3.991 -18.709 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.678 2.284 -17.114 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.485 5.275 -17.020 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.117 4.538 -18.479 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.948 3.447 -15.070 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.648 2.442 -15.755 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.621 4.207 -15.981 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.926 5.129 -16.941 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.840 3.364 -17.156 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.198 4.113 -15.674 1.00 0.00 H new ATOM 320 N CYS A 25 -1.212 0.989 -17.403 1.00 0.00 N ATOM 321 CA CYS A 25 -0.168 0.075 -16.955 1.00 0.00 C ATOM 322 C CYS A 25 0.418 -0.700 -18.132 1.00 0.00 C ATOM 323 O CYS A 25 1.511 -1.260 -18.038 1.00 0.00 O ATOM 324 CB CYS A 25 -0.727 -0.900 -15.916 1.00 0.00 C ATOM 325 SG CYS A 25 -2.228 -1.781 -16.454 1.00 0.00 S ATOM 0 H CYS A 25 -2.162 0.657 -17.237 1.00 0.00 H new ATOM 0 HA CYS A 25 0.627 0.665 -16.499 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.042 -1.632 -15.670 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.949 -0.351 -15.001 1.00 0.00 H new ATOM 0 HG CYS A 25 -3.130 -0.919 -16.820 1.00 0.00 H new ATOM 330 N LEU A 26 -0.316 -0.728 -19.239 1.00 0.00 N ATOM 331 CA LEU A 26 0.131 -1.433 -20.435 1.00 0.00 C ATOM 332 C LEU A 26 0.511 -2.874 -20.108 1.00 0.00 C ATOM 333 O LEU A 26 1.496 -3.398 -20.625 1.00 0.00 O ATOM 334 CB LEU A 26 1.323 -0.709 -21.063 1.00 0.00 C ATOM 335 CG LEU A 26 1.210 0.813 -21.158 1.00 0.00 C ATOM 336 CD1 LEU A 26 2.534 1.420 -21.595 1.00 0.00 C ATOM 337 CD2 LEU A 26 0.097 1.206 -22.119 1.00 0.00 C ATOM 0 H LEU A 26 -1.223 -0.271 -19.333 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.694 -1.447 -21.148 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.215 -0.952 -20.486 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.475 -1.105 -22.067 1.00 0.00 H new ATOM 0 HG LEU A 26 0.964 1.203 -20.170 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.435 2.504 -21.657 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.307 1.168 -20.869 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.811 1.024 -22.572 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.031 2.293 -22.174 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.313 0.805 -23.109 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.851 0.802 -21.763 1.00 0.00 H new ATOM 349 N GLU A 27 -0.279 -3.508 -19.247 1.00 0.00 N ATOM 350 CA GLU A 27 -0.025 -4.888 -18.852 1.00 0.00 C ATOM 351 C GLU A 27 -1.078 -5.824 -19.439 1.00 0.00 C ATOM 352 O GLU A 27 -0.787 -6.627 -20.327 1.00 0.00 O ATOM 353 CB GLU A 27 -0.011 -5.012 -17.327 1.00 0.00 C ATOM 354 CG GLU A 27 1.233 -4.425 -16.681 1.00 0.00 C ATOM 355 CD GLU A 27 2.348 -5.442 -16.530 1.00 0.00 C ATOM 356 OE1 GLU A 27 2.351 -6.171 -15.516 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.215 -5.509 -17.425 1.00 0.00 O ATOM 0 H GLU A 27 -1.100 -3.088 -18.810 1.00 0.00 H new ATOM 0 HA GLU A 27 0.951 -5.176 -19.242 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.891 -4.512 -16.922 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.089 -6.065 -17.056 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.589 -3.588 -17.281 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.975 -4.026 -15.700 1.00 0.00 H new ATOM 364 N LEU A 28 -2.303 -5.716 -18.936 1.00 0.00 N ATOM 365 CA LEU A 28 -3.401 -6.553 -19.409 1.00 0.00 C ATOM 366 C LEU A 28 -4.740 -6.035 -18.896 1.00 0.00 C ATOM 367 O LEU A 28 -4.819 -5.448 -17.816 1.00 0.00 O ATOM 368 CB LEU A 28 -3.195 -8.001 -18.960 1.00 0.00 C ATOM 369 CG LEU A 28 -4.426 -8.905 -19.025 1.00 0.00 C ATOM 370 CD1 LEU A 28 -4.965 -8.971 -20.446 1.00 0.00 C ATOM 371 CD2 LEU A 28 -4.092 -10.299 -18.515 1.00 0.00 C ATOM 0 H LEU A 28 -2.561 -5.058 -18.201 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.411 -6.515 -20.498 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.411 -8.443 -19.575 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.828 -7.993 -17.934 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.199 -8.481 -18.384 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.841 -9.619 -20.473 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.243 -7.970 -20.776 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.197 -9.371 -21.108 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.980 -10.929 -18.569 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.303 -10.732 -19.130 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.753 -10.237 -17.481 1.00 0.00 H new ATOM 383 N LEU A 29 -5.792 -6.256 -19.676 1.00 0.00 N ATOM 384 CA LEU A 29 -7.131 -5.814 -19.300 1.00 0.00 C ATOM 385 C LEU A 29 -8.126 -6.968 -19.373 1.00 0.00 C ATOM 386 O LEU A 29 -8.851 -7.116 -20.357 1.00 0.00 O ATOM 387 CB LEU A 29 -7.587 -4.673 -20.211 1.00 0.00 C ATOM 388 CG LEU A 29 -7.176 -3.265 -19.781 1.00 0.00 C ATOM 389 CD1 LEU A 29 -7.952 -2.219 -20.566 1.00 0.00 C ATOM 390 CD2 LEU A 29 -7.391 -3.080 -18.286 1.00 0.00 C ATOM 0 H LEU A 29 -5.744 -6.739 -20.573 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.094 -5.456 -18.271 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.194 -4.855 -21.211 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.674 -4.706 -20.284 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.115 -3.136 -19.994 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.646 -1.223 -20.246 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.748 -2.337 -21.630 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -9.019 -2.346 -20.385 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.093 -2.072 -17.998 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.444 -3.229 -18.049 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.790 -3.806 -17.739 1.00 0.00 H new ATOM 402 N THR A 30 -8.158 -7.782 -18.322 1.00 0.00 N ATOM 403 CA THR A 30 -9.065 -8.921 -18.266 1.00 0.00 C ATOM 404 C THR A 30 -10.460 -8.492 -17.827 1.00 0.00 C ATOM 405 O THR A 30 -11.461 -8.944 -18.383 1.00 0.00 O ATOM 406 CB THR A 30 -8.547 -10.005 -17.302 1.00 0.00 C ATOM 407 OG1 THR A 30 -9.444 -11.121 -17.291 1.00 0.00 O ATOM 408 CG2 THR A 30 -8.401 -9.451 -15.893 1.00 0.00 C ATOM 0 H THR A 30 -7.566 -7.673 -17.498 1.00 0.00 H new ATOM 0 HA THR A 30 -9.115 -9.335 -19.273 1.00 0.00 H new ATOM 0 HB THR A 30 -7.567 -10.331 -17.650 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.106 -11.806 -16.677 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.034 -10.235 -15.230 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.694 -8.621 -15.900 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.370 -9.100 -15.538 1.00 0.00 H new ATOM 416 N GLN A 31 -10.519 -7.618 -16.828 1.00 0.00 N ATOM 417 CA GLN A 31 -11.793 -7.128 -16.315 1.00 0.00 C ATOM 418 C GLN A 31 -11.802 -5.605 -16.244 1.00 0.00 C ATOM 419 O GLN A 31 -12.027 -5.010 -15.190 1.00 0.00 O ATOM 420 CB GLN A 31 -12.070 -7.718 -14.931 1.00 0.00 C ATOM 421 CG GLN A 31 -12.547 -9.161 -14.969 1.00 0.00 C ATOM 422 CD GLN A 31 -13.626 -9.392 -16.008 1.00 0.00 C ATOM 423 OE1 GLN A 31 -14.401 -8.489 -16.327 1.00 0.00 O ATOM 424 NE2 GLN A 31 -13.683 -10.606 -16.542 1.00 0.00 N ATOM 0 H GLN A 31 -9.699 -7.234 -16.357 1.00 0.00 H new ATOM 0 HA GLN A 31 -12.579 -7.445 -17.001 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.161 -7.660 -14.332 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -12.822 -7.109 -14.429 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -11.700 -9.814 -15.179 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -12.928 -9.440 -13.987 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.021 -11.324 -16.248 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -14.389 -10.821 -17.246 1.00 0.00 H new ATOM 433 N PRO A 32 -11.551 -4.957 -17.391 1.00 0.00 N ATOM 434 CA PRO A 32 -11.524 -3.494 -17.484 1.00 0.00 C ATOM 435 C PRO A 32 -12.910 -2.878 -17.325 1.00 0.00 C ATOM 436 O PRO A 32 -13.911 -3.590 -17.237 1.00 0.00 O ATOM 437 CB PRO A 32 -10.983 -3.238 -18.893 1.00 0.00 C ATOM 438 CG PRO A 32 -11.340 -4.462 -19.664 1.00 0.00 C ATOM 439 CD PRO A 32 -11.273 -5.602 -18.685 1.00 0.00 C ATOM 0 HA PRO A 32 -10.922 -3.046 -16.694 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.432 -2.348 -19.334 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -9.905 -3.079 -18.880 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.338 -4.375 -20.094 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.648 -4.617 -20.492 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.008 -6.373 -18.916 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -10.294 -6.082 -18.693 1.00 0.00 H new ATOM 447 N LEU A 33 -12.962 -1.551 -17.290 1.00 0.00 N ATOM 448 CA LEU A 33 -14.226 -0.838 -17.143 1.00 0.00 C ATOM 449 C LEU A 33 -14.603 -0.125 -18.437 1.00 0.00 C ATOM 450 O LEU A 33 -13.786 0.001 -19.349 1.00 0.00 O ATOM 451 CB LEU A 33 -14.134 0.172 -15.998 1.00 0.00 C ATOM 452 CG LEU A 33 -13.699 -0.386 -14.643 1.00 0.00 C ATOM 453 CD1 LEU A 33 -13.676 0.715 -13.594 1.00 0.00 C ATOM 454 CD2 LEU A 33 -14.621 -1.517 -14.212 1.00 0.00 C ATOM 0 H LEU A 33 -12.143 -0.947 -17.361 1.00 0.00 H new ATOM 0 HA LEU A 33 -15.002 -1.568 -16.914 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -13.434 0.956 -16.287 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -15.109 0.644 -15.878 1.00 0.00 H new ATOM 0 HG LEU A 33 -12.689 -0.785 -14.743 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -13.364 0.299 -12.636 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -12.975 1.492 -13.898 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -14.673 1.144 -13.495 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -14.297 -1.903 -13.245 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -15.642 -1.143 -14.130 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -14.586 -2.317 -14.952 1.00 0.00 H new ATOM 466 N SER A 34 -15.846 0.342 -18.509 1.00 0.00 N ATOM 467 CA SER A 34 -16.332 1.042 -19.692 1.00 0.00 C ATOM 468 C SER A 34 -16.718 2.479 -19.353 1.00 0.00 C ATOM 469 O SER A 34 -17.280 2.749 -18.291 1.00 0.00 O ATOM 470 CB SER A 34 -17.533 0.306 -20.288 1.00 0.00 C ATOM 471 OG SER A 34 -17.938 0.897 -21.511 1.00 0.00 O ATOM 0 H SER A 34 -16.534 0.248 -17.762 1.00 0.00 H new ATOM 0 HA SER A 34 -15.527 1.064 -20.427 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.277 -0.740 -20.454 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.362 0.323 -19.580 1.00 0.00 H new ATOM 0 HG SER A 34 -18.706 0.407 -21.872 1.00 0.00 H new ATOM 477 N LEU A 35 -16.413 3.397 -20.263 1.00 0.00 N ATOM 478 CA LEU A 35 -16.728 4.807 -20.063 1.00 0.00 C ATOM 479 C LEU A 35 -17.646 5.323 -21.166 1.00 0.00 C ATOM 480 O LEU A 35 -18.096 4.559 -22.021 1.00 0.00 O ATOM 481 CB LEU A 35 -15.443 5.636 -20.025 1.00 0.00 C ATOM 482 CG LEU A 35 -14.330 5.108 -19.119 1.00 0.00 C ATOM 483 CD1 LEU A 35 -12.975 5.616 -19.587 1.00 0.00 C ATOM 484 CD2 LEU A 35 -14.582 5.510 -17.673 1.00 0.00 C ATOM 0 H LEU A 35 -15.948 3.190 -21.147 1.00 0.00 H new ATOM 0 HA LEU A 35 -17.246 4.906 -19.109 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -15.053 5.711 -21.040 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -15.696 6.647 -19.705 1.00 0.00 H new ATOM 0 HG LEU A 35 -14.327 4.020 -19.177 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.195 5.230 -18.930 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.792 5.277 -20.607 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.966 6.706 -19.560 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -13.780 5.125 -17.043 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -14.613 6.597 -17.598 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -15.534 5.096 -17.341 1.00 0.00 H new ATOM 496 N ASP A 36 -17.919 6.623 -21.142 1.00 0.00 N ATOM 497 CA ASP A 36 -18.782 7.241 -22.142 1.00 0.00 C ATOM 498 C ASP A 36 -17.994 7.580 -23.404 1.00 0.00 C ATOM 499 O ASP A 36 -18.480 8.299 -24.278 1.00 0.00 O ATOM 500 CB ASP A 36 -19.430 8.505 -21.576 1.00 0.00 C ATOM 501 CG ASP A 36 -20.192 8.240 -20.292 1.00 0.00 C ATOM 502 OD1 ASP A 36 -19.540 8.032 -19.247 1.00 0.00 O ATOM 503 OD2 ASP A 36 -21.440 8.242 -20.332 1.00 0.00 O ATOM 0 H ASP A 36 -17.555 7.269 -20.441 1.00 0.00 H new ATOM 0 HA ASP A 36 -19.563 6.527 -22.403 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -18.659 9.253 -21.390 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -20.109 8.925 -22.318 1.00 0.00 H new ATOM 508 N CYS A 37 -16.775 7.058 -23.492 1.00 0.00 N ATOM 509 CA CYS A 37 -15.919 7.306 -24.646 1.00 0.00 C ATOM 510 C CYS A 37 -15.630 6.009 -25.397 1.00 0.00 C ATOM 511 O CYS A 37 -15.418 6.016 -26.609 1.00 0.00 O ATOM 512 CB CYS A 37 -14.606 7.954 -24.203 1.00 0.00 C ATOM 513 SG CYS A 37 -13.437 6.802 -23.412 1.00 0.00 S ATOM 0 H CYS A 37 -16.358 6.461 -22.778 1.00 0.00 H new ATOM 0 HA CYS A 37 -16.444 7.986 -25.317 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -14.124 8.404 -25.071 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.829 8.763 -23.507 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.334 7.429 -23.129 1.00 0.00 H new ATOM 518 N GLY A 38 -15.624 4.898 -24.668 1.00 0.00 N ATOM 519 CA GLY A 38 -15.361 3.609 -25.282 1.00 0.00 C ATOM 520 C GLY A 38 -14.098 2.961 -24.750 1.00 0.00 C ATOM 521 O GLY A 38 -14.071 1.757 -24.493 1.00 0.00 O ATOM 0 H GLY A 38 -15.796 4.867 -23.663 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -16.208 2.946 -25.105 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -15.274 3.735 -26.361 1.00 0.00 H new ATOM 525 N HIS A 39 -13.049 3.760 -24.587 1.00 0.00 N ATOM 526 CA HIS A 39 -11.775 3.257 -24.083 1.00 0.00 C ATOM 527 C HIS A 39 -11.952 2.604 -22.716 1.00 0.00 C ATOM 528 O HIS A 39 -12.619 3.150 -21.838 1.00 0.00 O ATOM 529 CB HIS A 39 -10.755 4.391 -23.992 1.00 0.00 C ATOM 530 CG HIS A 39 -10.423 5.007 -25.316 1.00 0.00 C ATOM 531 ND1 HIS A 39 -10.728 6.313 -25.637 1.00 0.00 N ATOM 532 CD2 HIS A 39 -9.807 4.488 -26.404 1.00 0.00 C ATOM 533 CE1 HIS A 39 -10.316 6.570 -26.865 1.00 0.00 C ATOM 534 NE2 HIS A 39 -9.753 5.479 -27.353 1.00 0.00 N ATOM 0 H HIS A 39 -13.055 4.758 -24.796 1.00 0.00 H new ATOM 0 HA HIS A 39 -11.408 2.504 -24.781 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -11.142 5.164 -23.328 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -9.840 4.010 -23.538 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -11.198 6.977 -25.022 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.428 3.482 -26.507 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -10.421 7.512 -27.383 1.00 0.00 H new ATOM 542 N SER A 40 -11.350 1.431 -22.543 1.00 0.00 N ATOM 543 CA SER A 40 -11.445 0.702 -21.284 1.00 0.00 C ATOM 544 C SER A 40 -10.211 0.947 -20.420 1.00 0.00 C ATOM 545 O SER A 40 -9.186 1.426 -20.904 1.00 0.00 O ATOM 546 CB SER A 40 -11.606 -0.796 -21.549 1.00 0.00 C ATOM 547 OG SER A 40 -12.237 -1.028 -22.797 1.00 0.00 O ATOM 0 H SER A 40 -10.792 0.966 -23.259 1.00 0.00 H new ATOM 0 HA SER A 40 -12.321 1.065 -20.747 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.628 -1.278 -21.537 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.194 -1.249 -20.751 1.00 0.00 H new ATOM 0 HG SER A 40 -12.327 -1.993 -22.944 1.00 0.00 H new ATOM 553 N PHE A 41 -10.319 0.614 -19.138 1.00 0.00 N ATOM 554 CA PHE A 41 -9.214 0.798 -18.205 1.00 0.00 C ATOM 555 C PHE A 41 -9.378 -0.100 -16.982 1.00 0.00 C ATOM 556 O PHE A 41 -10.370 -0.819 -16.855 1.00 0.00 O ATOM 557 CB PHE A 41 -9.126 2.262 -17.768 1.00 0.00 C ATOM 558 CG PHE A 41 -9.001 3.223 -18.915 1.00 0.00 C ATOM 559 CD1 PHE A 41 -10.109 3.561 -19.676 1.00 0.00 C ATOM 560 CD2 PHE A 41 -7.777 3.790 -19.232 1.00 0.00 C ATOM 561 CE1 PHE A 41 -9.996 4.445 -20.733 1.00 0.00 C ATOM 562 CE2 PHE A 41 -7.659 4.675 -20.287 1.00 0.00 C ATOM 563 CZ PHE A 41 -8.770 5.003 -21.038 1.00 0.00 C ATOM 0 H PHE A 41 -11.161 0.215 -18.722 1.00 0.00 H new ATOM 0 HA PHE A 41 -8.291 0.522 -18.715 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -10.014 2.514 -17.188 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.268 2.385 -17.107 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.071 3.129 -19.441 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.905 3.537 -18.648 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -10.866 4.699 -21.320 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.699 5.109 -20.524 1.00 0.00 H new ATOM 0 HZ PHE A 41 -8.681 5.695 -21.863 1.00 0.00 H new ATOM 573 N CYS A 42 -8.399 -0.054 -16.085 1.00 0.00 N ATOM 574 CA CYS A 42 -8.433 -0.863 -14.873 1.00 0.00 C ATOM 575 C CYS A 42 -9.227 -0.163 -13.774 1.00 0.00 C ATOM 576 O CYS A 42 -9.098 1.044 -13.575 1.00 0.00 O ATOM 577 CB CYS A 42 -7.011 -1.151 -14.387 1.00 0.00 C ATOM 578 SG CYS A 42 -6.013 -2.137 -15.549 1.00 0.00 S ATOM 0 H CYS A 42 -7.572 0.536 -16.175 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.927 -1.806 -15.109 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.503 -0.204 -14.201 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.064 -1.677 -13.434 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.424 -1.345 -16.396 1.00 0.00 H new ATOM 583 N GLN A 43 -10.046 -0.931 -13.063 1.00 0.00 N ATOM 584 CA GLN A 43 -10.861 -0.384 -11.984 1.00 0.00 C ATOM 585 C GLN A 43 -10.002 0.398 -10.996 1.00 0.00 C ATOM 586 O GLN A 43 -10.516 1.173 -10.190 1.00 0.00 O ATOM 587 CB GLN A 43 -11.602 -1.507 -11.257 1.00 0.00 C ATOM 588 CG GLN A 43 -12.398 -1.031 -10.053 1.00 0.00 C ATOM 589 CD GLN A 43 -13.587 -1.922 -9.749 1.00 0.00 C ATOM 590 OE1 GLN A 43 -14.650 -1.444 -9.353 1.00 0.00 O ATOM 591 NE2 GLN A 43 -13.412 -3.225 -9.935 1.00 0.00 N ATOM 0 H GLN A 43 -10.163 -1.933 -13.214 1.00 0.00 H new ATOM 0 HA GLN A 43 -11.590 0.298 -12.422 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -12.277 -1.998 -11.957 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -10.880 -2.256 -10.932 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.744 -0.994 -9.182 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -12.747 -0.014 -10.232 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -12.513 -3.577 -10.265 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.176 -3.874 -9.748 1.00 0.00 H new ATOM 600 N ALA A 44 -8.691 0.189 -11.065 1.00 0.00 N ATOM 601 CA ALA A 44 -7.761 0.876 -10.178 1.00 0.00 C ATOM 602 C ALA A 44 -7.049 2.013 -10.903 1.00 0.00 C ATOM 603 O ALA A 44 -7.019 3.147 -10.423 1.00 0.00 O ATOM 604 CB ALA A 44 -6.748 -0.108 -9.612 1.00 0.00 C ATOM 0 H ALA A 44 -8.250 -0.450 -11.726 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.332 1.306 -9.355 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.059 0.418 -8.951 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.269 -0.883 -9.050 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.189 -0.565 -10.429 1.00 0.00 H new ATOM 610 N CYS A 45 -6.476 1.704 -12.061 1.00 0.00 N ATOM 611 CA CYS A 45 -5.763 2.699 -12.852 1.00 0.00 C ATOM 612 C CYS A 45 -6.622 3.941 -13.066 1.00 0.00 C ATOM 613 O CYS A 45 -6.115 5.063 -13.095 1.00 0.00 O ATOM 614 CB CYS A 45 -5.354 2.109 -14.203 1.00 0.00 C ATOM 615 SG CYS A 45 -4.115 0.778 -14.090 1.00 0.00 S ATOM 0 H CYS A 45 -6.492 0.771 -12.473 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.867 2.989 -12.303 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.242 1.722 -14.702 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.958 2.907 -14.831 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.535 -0.263 -14.746 1.00 0.00 H new ATOM 620 N LEU A 46 -7.925 3.733 -13.216 1.00 0.00 N ATOM 621 CA LEU A 46 -8.857 4.836 -13.427 1.00 0.00 C ATOM 622 C LEU A 46 -8.952 5.715 -12.184 1.00 0.00 C ATOM 623 O LEU A 46 -8.895 6.942 -12.271 1.00 0.00 O ATOM 624 CB LEU A 46 -10.241 4.298 -13.792 1.00 0.00 C ATOM 625 CG LEU A 46 -10.541 4.173 -15.286 1.00 0.00 C ATOM 626 CD1 LEU A 46 -11.602 3.112 -15.531 1.00 0.00 C ATOM 627 CD2 LEU A 46 -10.984 5.514 -15.855 1.00 0.00 C ATOM 0 H LEU A 46 -8.361 2.811 -13.196 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.481 5.443 -14.251 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -10.359 3.315 -13.335 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -10.991 4.950 -13.345 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.627 3.868 -15.796 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.802 3.038 -16.600 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.247 2.150 -15.160 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -12.518 3.386 -15.009 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.193 5.406 -16.919 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -11.885 5.848 -15.340 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.192 6.249 -15.714 1.00 0.00 H new ATOM 639 N THR A 47 -9.094 5.078 -11.025 1.00 0.00 N ATOM 640 CA THR A 47 -9.196 5.801 -9.764 1.00 0.00 C ATOM 641 C THR A 47 -7.964 6.666 -9.525 1.00 0.00 C ATOM 642 O THR A 47 -8.071 7.801 -9.061 1.00 0.00 O ATOM 643 CB THR A 47 -9.369 4.836 -8.576 1.00 0.00 C ATOM 644 OG1 THR A 47 -10.580 4.087 -8.725 1.00 0.00 O ATOM 645 CG2 THR A 47 -9.397 5.597 -7.259 1.00 0.00 C ATOM 0 H THR A 47 -9.141 4.063 -10.934 1.00 0.00 H new ATOM 0 HA THR A 47 -10.077 6.439 -9.836 1.00 0.00 H new ATOM 0 HB THR A 47 -8.519 4.154 -8.565 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.391 3.250 -9.198 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.520 4.894 -6.435 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.462 6.142 -7.134 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.230 6.301 -7.263 1.00 0.00 H new ATOM 653 N ALA A 48 -6.794 6.124 -9.847 1.00 0.00 N ATOM 654 CA ALA A 48 -5.542 6.848 -9.670 1.00 0.00 C ATOM 655 C ALA A 48 -5.416 7.983 -10.681 1.00 0.00 C ATOM 656 O ALA A 48 -5.072 9.109 -10.325 1.00 0.00 O ATOM 657 CB ALA A 48 -4.360 5.897 -9.792 1.00 0.00 C ATOM 0 H ALA A 48 -6.688 5.185 -10.232 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.542 7.284 -8.671 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.431 6.452 -9.658 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.435 5.124 -9.027 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.366 5.434 -10.779 1.00 0.00 H new ATOM 663 N ASN A 49 -5.698 7.678 -11.944 1.00 0.00 N ATOM 664 CA ASN A 49 -5.615 8.674 -13.007 1.00 0.00 C ATOM 665 C ASN A 49 -6.472 9.892 -12.679 1.00 0.00 C ATOM 666 O ASN A 49 -6.030 11.033 -12.824 1.00 0.00 O ATOM 667 CB ASN A 49 -6.061 8.066 -14.338 1.00 0.00 C ATOM 668 CG ASN A 49 -6.221 9.111 -15.426 1.00 0.00 C ATOM 669 OD1 ASN A 49 -7.370 9.101 -16.091 1.00 0.00 O flip ATOM 670 ND2 ASN A 49 -5.321 9.917 -15.665 1.00 0.00 N flip ATOM 0 H ASN A 49 -5.986 6.750 -12.256 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.577 8.995 -13.091 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.331 7.322 -14.657 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -7.008 7.544 -14.197 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -4.454 9.888 -15.128 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -5.442 10.614 -16.400 1.00 0.00 H new ATOM 677 N HIS A 50 -7.700 9.644 -12.235 1.00 0.00 N ATOM 678 CA HIS A 50 -8.619 10.721 -11.885 1.00 0.00 C ATOM 679 C HIS A 50 -7.961 11.705 -10.922 1.00 0.00 C ATOM 680 O HIS A 50 -8.052 12.919 -11.101 1.00 0.00 O ATOM 681 CB HIS A 50 -9.892 10.150 -11.258 1.00 0.00 C ATOM 682 CG HIS A 50 -10.808 9.500 -12.249 1.00 0.00 C ATOM 683 ND1 HIS A 50 -10.416 9.163 -13.528 1.00 0.00 N ATOM 684 CD2 HIS A 50 -12.103 9.123 -12.143 1.00 0.00 C ATOM 685 CE1 HIS A 50 -11.431 8.609 -14.165 1.00 0.00 C ATOM 686 NE2 HIS A 50 -12.467 8.572 -13.347 1.00 0.00 N ATOM 0 H HIS A 50 -8.082 8.707 -12.109 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.880 11.254 -12.799 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.616 9.420 -10.497 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.429 10.952 -10.751 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.733 9.235 -11.273 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -11.416 8.247 -15.183 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.388 8.195 -13.573 1.00 0.00 H new ATOM 694 N LYS A 51 -7.300 11.172 -9.900 1.00 0.00 N ATOM 695 CA LYS A 51 -6.626 12.003 -8.908 1.00 0.00 C ATOM 696 C LYS A 51 -5.525 12.837 -9.555 1.00 0.00 C ATOM 697 O LYS A 51 -5.351 14.012 -9.232 1.00 0.00 O ATOM 698 CB LYS A 51 -6.035 11.130 -7.799 1.00 0.00 C ATOM 699 CG LYS A 51 -7.076 10.334 -7.032 1.00 0.00 C ATOM 700 CD LYS A 51 -6.436 9.232 -6.204 1.00 0.00 C ATOM 701 CE LYS A 51 -7.444 8.153 -5.838 1.00 0.00 C ATOM 702 NZ LYS A 51 -6.907 7.218 -4.811 1.00 0.00 N ATOM 0 H LYS A 51 -7.216 10.169 -9.737 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.363 12.680 -8.475 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.313 10.441 -8.237 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.488 11.764 -7.101 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.638 11.002 -6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.789 9.898 -7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.612 8.787 -6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.011 9.658 -5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.355 8.619 -5.464 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.717 7.593 -6.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.624 6.498 -4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.052 6.754 -5.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.670 7.749 -3.948 1.00 0.00 H new ATOM 716 N LYS A 52 -4.784 12.222 -10.471 1.00 0.00 N ATOM 717 CA LYS A 52 -3.701 12.908 -11.166 1.00 0.00 C ATOM 718 C LYS A 52 -4.166 14.259 -11.700 1.00 0.00 C ATOM 719 O LYS A 52 -3.590 15.297 -11.375 1.00 0.00 O ATOM 720 CB LYS A 52 -3.179 12.045 -12.317 1.00 0.00 C ATOM 721 CG LYS A 52 -1.685 12.187 -12.554 1.00 0.00 C ATOM 722 CD LYS A 52 -1.364 13.437 -13.356 1.00 0.00 C ATOM 723 CE LYS A 52 -1.035 14.612 -12.449 1.00 0.00 C ATOM 724 NZ LYS A 52 0.425 14.704 -12.168 1.00 0.00 N ATOM 0 H LYS A 52 -4.914 11.249 -10.749 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.895 13.078 -10.452 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.408 11.000 -12.109 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.710 12.312 -13.230 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.166 12.225 -11.596 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.315 11.309 -13.083 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.521 13.239 -14.018 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.213 13.692 -13.990 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.374 15.537 -12.915 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.580 14.510 -11.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.608 15.518 -11.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.744 13.832 -11.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.943 14.827 -13.061 1.00 0.00 H new ATOM 738 N SER A 53 -5.213 14.238 -12.518 1.00 0.00 N ATOM 739 CA SER A 53 -5.755 15.461 -13.099 1.00 0.00 C ATOM 740 C SER A 53 -6.700 16.154 -12.122 1.00 0.00 C ATOM 741 O SER A 53 -7.729 16.699 -12.518 1.00 0.00 O ATOM 742 CB SER A 53 -6.490 15.149 -14.403 1.00 0.00 C ATOM 743 OG SER A 53 -7.437 14.112 -14.220 1.00 0.00 O ATOM 0 H SER A 53 -5.703 13.387 -12.794 1.00 0.00 H new ATOM 0 HA SER A 53 -4.923 16.133 -13.311 1.00 0.00 H new ATOM 0 HB2 SER A 53 -6.994 16.046 -14.764 1.00 0.00 H new ATOM 0 HB3 SER A 53 -5.771 14.858 -15.169 1.00 0.00 H new ATOM 0 HG SER A 53 -7.743 13.791 -15.094 1.00 0.00 H new ATOM 749 N MET A 54 -6.342 16.127 -10.842 1.00 0.00 N ATOM 750 CA MET A 54 -7.157 16.753 -9.808 1.00 0.00 C ATOM 751 C MET A 54 -6.419 17.927 -9.171 1.00 0.00 C ATOM 752 O MET A 54 -7.040 18.869 -8.677 1.00 0.00 O ATOM 753 CB MET A 54 -7.533 15.729 -8.735 1.00 0.00 C ATOM 754 CG MET A 54 -8.711 16.155 -7.875 1.00 0.00 C ATOM 755 SD MET A 54 -9.688 14.756 -7.292 1.00 0.00 S ATOM 756 CE MET A 54 -10.512 14.265 -8.804 1.00 0.00 C ATOM 0 H MET A 54 -5.493 15.679 -10.497 1.00 0.00 H new ATOM 0 HA MET A 54 -8.067 17.129 -10.276 1.00 0.00 H new ATOM 0 HB2 MET A 54 -7.770 14.780 -9.217 1.00 0.00 H new ATOM 0 HB3 MET A 54 -6.670 15.554 -8.093 1.00 0.00 H new ATOM 0 HG2 MET A 54 -8.344 16.719 -7.018 1.00 0.00 H new ATOM 0 HG3 MET A 54 -9.351 16.826 -8.448 1.00 0.00 H new ATOM 0 HE1 MET A 54 -11.592 14.319 -8.664 1.00 0.00 H new ATOM 0 HE2 MET A 54 -10.217 14.934 -9.613 1.00 0.00 H new ATOM 0 HE3 MET A 54 -10.230 13.243 -9.057 1.00 0.00 H new ATOM 766 N LEU A 55 -5.093 17.864 -9.185 1.00 0.00 N ATOM 767 CA LEU A 55 -4.270 18.922 -8.608 1.00 0.00 C ATOM 768 C LEU A 55 -3.940 19.985 -9.651 1.00 0.00 C ATOM 769 O LEU A 55 -3.713 21.148 -9.317 1.00 0.00 O ATOM 770 CB LEU A 55 -2.979 18.336 -8.035 1.00 0.00 C ATOM 771 CG LEU A 55 -3.136 17.085 -7.169 1.00 0.00 C ATOM 772 CD1 LEU A 55 -3.144 15.835 -8.034 1.00 0.00 C ATOM 773 CD2 LEU A 55 -2.025 17.012 -6.132 1.00 0.00 C ATOM 0 H LEU A 55 -4.564 17.092 -9.590 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.837 19.391 -7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -2.312 18.098 -8.864 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.487 19.106 -7.440 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.090 17.145 -6.646 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.256 14.955 -7.401 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.975 15.885 -8.737 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.206 15.768 -8.585 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -2.152 16.116 -5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.059 16.975 -6.636 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -2.067 17.893 -5.492 1.00 0.00 H new ATOM 785 N ASP A 56 -3.917 19.578 -10.916 1.00 0.00 N ATOM 786 CA ASP A 56 -3.618 20.496 -12.009 1.00 0.00 C ATOM 787 C ASP A 56 -4.872 21.247 -12.446 1.00 0.00 C ATOM 788 O ASP A 56 -4.899 22.478 -12.462 1.00 0.00 O ATOM 789 CB ASP A 56 -3.025 19.735 -13.195 1.00 0.00 C ATOM 790 CG ASP A 56 -2.571 20.659 -14.308 1.00 0.00 C ATOM 791 OD1 ASP A 56 -3.318 21.604 -14.636 1.00 0.00 O ATOM 792 OD2 ASP A 56 -1.468 20.438 -14.851 1.00 0.00 O ATOM 0 H ASP A 56 -4.102 18.619 -11.209 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.888 21.222 -11.652 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.179 19.139 -12.854 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.768 19.039 -13.585 1.00 0.00 H new ATOM 797 N LYS A 57 -5.910 20.497 -12.802 1.00 0.00 N ATOM 798 CA LYS A 57 -7.168 21.090 -13.241 1.00 0.00 C ATOM 799 C LYS A 57 -8.267 20.861 -12.207 1.00 0.00 C ATOM 800 O LYS A 57 -8.974 21.791 -11.823 1.00 0.00 O ATOM 801 CB LYS A 57 -7.591 20.501 -14.588 1.00 0.00 C ATOM 802 CG LYS A 57 -6.589 20.750 -15.702 1.00 0.00 C ATOM 803 CD LYS A 57 -5.579 19.619 -15.806 1.00 0.00 C ATOM 804 CE LYS A 57 -5.074 19.452 -17.231 1.00 0.00 C ATOM 805 NZ LYS A 57 -4.029 20.457 -17.571 1.00 0.00 N ATOM 0 H LYS A 57 -5.905 19.477 -12.795 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.015 22.163 -13.353 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -7.737 19.427 -14.476 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.553 20.925 -14.875 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -7.116 20.857 -16.650 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.067 21.690 -15.520 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.738 19.819 -15.142 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.037 18.689 -15.470 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.667 18.449 -17.357 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.909 19.547 -17.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.413 21.138 -18.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.738 20.960 -16.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.206 19.975 -17.985 1.00 0.00 H new ATOM 819 N GLY A 58 -8.402 19.616 -11.760 1.00 0.00 N ATOM 820 CA GLY A 58 -9.416 19.289 -10.774 1.00 0.00 C ATOM 821 C GLY A 58 -10.368 18.213 -11.256 1.00 0.00 C ATOM 822 O GLY A 58 -10.701 17.291 -10.512 1.00 0.00 O ATOM 0 H GLY A 58 -7.828 18.829 -12.063 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.932 18.956 -9.856 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.982 20.187 -10.528 1.00 0.00 H new ATOM 826 N GLU A 59 -10.808 18.331 -12.505 1.00 0.00 N ATOM 827 CA GLU A 59 -11.730 17.361 -13.084 1.00 0.00 C ATOM 828 C GLU A 59 -10.971 16.267 -13.830 1.00 0.00 C ATOM 829 O GLU A 59 -9.984 16.538 -14.514 1.00 0.00 O ATOM 830 CB GLU A 59 -12.708 18.057 -14.033 1.00 0.00 C ATOM 831 CG GLU A 59 -13.535 19.143 -13.366 1.00 0.00 C ATOM 832 CD GLU A 59 -12.771 20.444 -13.209 1.00 0.00 C ATOM 833 OE1 GLU A 59 -12.003 20.566 -12.232 1.00 0.00 O ATOM 834 OE2 GLU A 59 -12.942 21.339 -14.063 1.00 0.00 O ATOM 0 H GLU A 59 -10.541 19.088 -13.135 1.00 0.00 H new ATOM 0 HA GLU A 59 -12.290 16.900 -12.271 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -12.149 18.494 -14.860 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -13.379 17.312 -14.460 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -14.434 19.323 -13.955 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -13.860 18.796 -12.385 1.00 0.00 H new ATOM 841 N SER A 60 -11.440 15.031 -13.694 1.00 0.00 N ATOM 842 CA SER A 60 -10.804 13.895 -14.351 1.00 0.00 C ATOM 843 C SER A 60 -11.366 13.695 -15.755 1.00 0.00 C ATOM 844 O SER A 60 -12.367 14.307 -16.128 1.00 0.00 O ATOM 845 CB SER A 60 -11.003 12.623 -13.524 1.00 0.00 C ATOM 846 OG SER A 60 -10.605 12.822 -12.179 1.00 0.00 O ATOM 0 H SER A 60 -12.258 14.791 -13.135 1.00 0.00 H new ATOM 0 HA SER A 60 -9.737 14.104 -14.432 1.00 0.00 H new ATOM 0 HB2 SER A 60 -12.051 12.325 -13.556 1.00 0.00 H new ATOM 0 HB3 SER A 60 -10.426 11.808 -13.960 1.00 0.00 H new ATOM 0 HG SER A 60 -11.370 12.669 -11.586 1.00 0.00 H new ATOM 852 N SER A 61 -10.714 12.835 -16.530 1.00 0.00 N ATOM 853 CA SER A 61 -11.145 12.556 -17.895 1.00 0.00 C ATOM 854 C SER A 61 -10.311 11.437 -18.510 1.00 0.00 C ATOM 855 O SER A 61 -9.243 11.091 -18.003 1.00 0.00 O ATOM 856 CB SER A 61 -11.038 13.818 -18.753 1.00 0.00 C ATOM 857 OG SER A 61 -11.504 13.580 -20.070 1.00 0.00 O ATOM 0 H SER A 61 -9.885 12.319 -16.236 1.00 0.00 H new ATOM 0 HA SER A 61 -12.186 12.234 -17.863 1.00 0.00 H new ATOM 0 HB2 SER A 61 -11.618 14.621 -18.298 1.00 0.00 H new ATOM 0 HB3 SER A 61 -10.001 14.153 -18.786 1.00 0.00 H new ATOM 0 HG SER A 61 -12.460 13.788 -20.121 1.00 0.00 H new ATOM 863 N CYS A 62 -10.805 10.873 -19.607 1.00 0.00 N ATOM 864 CA CYS A 62 -10.108 9.793 -20.294 1.00 0.00 C ATOM 865 C CYS A 62 -8.678 10.199 -20.635 1.00 0.00 C ATOM 866 O CYS A 62 -8.437 11.147 -21.383 1.00 0.00 O ATOM 867 CB CYS A 62 -10.858 9.403 -21.569 1.00 0.00 C ATOM 868 SG CYS A 62 -10.213 7.905 -22.382 1.00 0.00 S ATOM 0 H CYS A 62 -11.687 11.147 -20.040 1.00 0.00 H new ATOM 0 HA CYS A 62 -10.073 8.933 -19.625 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -11.909 9.248 -21.326 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -10.813 10.234 -22.273 1.00 0.00 H new ATOM 0 HG CYS A 62 -9.884 7.029 -21.480 1.00 0.00 H new ATOM 873 N PRO A 63 -7.704 9.465 -20.076 1.00 0.00 N ATOM 874 CA PRO A 63 -6.281 9.729 -20.308 1.00 0.00 C ATOM 875 C PRO A 63 -5.853 9.390 -21.731 1.00 0.00 C ATOM 876 O PRO A 63 -4.677 9.499 -22.079 1.00 0.00 O ATOM 877 CB PRO A 63 -5.582 8.808 -19.305 1.00 0.00 C ATOM 878 CG PRO A 63 -6.551 7.703 -19.066 1.00 0.00 C ATOM 879 CD PRO A 63 -7.918 8.320 -19.175 1.00 0.00 C ATOM 0 HA PRO A 63 -6.036 10.784 -20.182 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.641 8.430 -19.704 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.347 9.335 -18.380 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -6.423 6.906 -19.799 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.401 7.258 -18.082 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -8.645 7.618 -19.583 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -8.294 8.638 -18.203 1.00 0.00 H new ATOM 887 N VAL A 64 -6.814 8.980 -22.552 1.00 0.00 N ATOM 888 CA VAL A 64 -6.537 8.627 -23.939 1.00 0.00 C ATOM 889 C VAL A 64 -7.084 9.681 -24.895 1.00 0.00 C ATOM 890 O VAL A 64 -6.336 10.292 -25.658 1.00 0.00 O ATOM 891 CB VAL A 64 -7.141 7.258 -24.302 1.00 0.00 C ATOM 892 CG1 VAL A 64 -6.938 6.958 -25.779 1.00 0.00 C ATOM 893 CG2 VAL A 64 -6.534 6.163 -23.438 1.00 0.00 C ATOM 0 H VAL A 64 -7.792 8.884 -22.280 1.00 0.00 H new ATOM 0 HA VAL A 64 -5.453 8.576 -24.041 1.00 0.00 H new ATOM 0 HB VAL A 64 -8.213 7.290 -24.108 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.372 5.986 -26.016 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -7.425 7.728 -26.377 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -5.872 6.944 -26.004 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -6.972 5.202 -23.708 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -5.456 6.128 -23.598 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -6.738 6.373 -22.388 1.00 0.00 H new ATOM 903 N CYS A 65 -8.396 9.891 -24.847 1.00 0.00 N ATOM 904 CA CYS A 65 -9.046 10.871 -25.709 1.00 0.00 C ATOM 905 C CYS A 65 -9.419 12.124 -24.921 1.00 0.00 C ATOM 906 O CYS A 65 -9.592 13.201 -25.493 1.00 0.00 O ATOM 907 CB CYS A 65 -10.296 10.268 -26.351 1.00 0.00 C ATOM 908 SG CYS A 65 -11.546 9.699 -25.153 1.00 0.00 S ATOM 0 H CYS A 65 -9.030 9.395 -24.220 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.343 11.151 -26.494 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.749 11.011 -27.007 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -10.000 9.427 -26.978 1.00 0.00 H new ATOM 0 HG CYS A 65 -10.965 9.021 -24.208 1.00 0.00 H new ATOM 913 N ARG A 66 -9.541 11.975 -23.606 1.00 0.00 N ATOM 914 CA ARG A 66 -9.894 13.094 -22.740 1.00 0.00 C ATOM 915 C ARG A 66 -11.223 13.711 -23.165 1.00 0.00 C ATOM 916 O ARG A 66 -11.351 14.933 -23.252 1.00 0.00 O ATOM 917 CB ARG A 66 -8.793 14.156 -22.769 1.00 0.00 C ATOM 918 CG ARG A 66 -7.426 13.627 -22.370 1.00 0.00 C ATOM 919 CD ARG A 66 -7.194 13.753 -20.873 1.00 0.00 C ATOM 920 NE ARG A 66 -6.992 15.141 -20.465 1.00 0.00 N ATOM 921 CZ ARG A 66 -6.413 15.494 -19.323 1.00 0.00 C ATOM 922 NH1 ARG A 66 -5.981 14.566 -18.480 1.00 0.00 N ATOM 923 NH2 ARG A 66 -6.264 16.778 -19.022 1.00 0.00 N ATOM 0 H ARG A 66 -9.401 11.091 -23.117 1.00 0.00 H new ATOM 0 HA ARG A 66 -9.997 12.716 -21.723 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.732 14.576 -23.773 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.068 14.970 -22.099 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -7.339 12.582 -22.666 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -6.652 14.176 -22.906 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -8.048 13.339 -20.338 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.323 13.162 -20.590 1.00 0.00 H new ATOM 0 HE ARG A 66 -7.313 15.879 -21.091 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.093 13.578 -18.708 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -5.537 14.840 -17.604 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -6.594 17.495 -19.668 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -5.819 17.048 -18.145 1.00 0.00 H new ATOM 937 N ILE A 67 -12.208 12.859 -23.428 1.00 0.00 N ATOM 938 CA ILE A 67 -13.527 13.322 -23.843 1.00 0.00 C ATOM 939 C ILE A 67 -14.293 13.922 -22.670 1.00 0.00 C ATOM 940 O ILE A 67 -13.903 13.761 -21.513 1.00 0.00 O ATOM 941 CB ILE A 67 -14.358 12.178 -24.454 1.00 0.00 C ATOM 942 CG1 ILE A 67 -15.555 12.741 -25.222 1.00 0.00 C ATOM 943 CG2 ILE A 67 -14.823 11.222 -23.365 1.00 0.00 C ATOM 944 CD1 ILE A 67 -16.147 11.768 -26.217 1.00 0.00 C ATOM 0 H ILE A 67 -12.118 11.845 -23.361 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.369 14.090 -24.600 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.730 11.625 -25.153 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -16.327 13.035 -24.511 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -15.246 13.644 -25.749 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.409 10.419 -23.812 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -13.956 10.799 -22.857 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.438 11.762 -22.645 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -16.991 12.235 -26.724 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -15.390 11.492 -26.951 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -16.487 10.874 -25.694 1.00 0.00 H new ATOM 956 N SER A 68 -15.387 14.613 -22.975 1.00 0.00 N ATOM 957 CA SER A 68 -16.208 15.239 -21.946 1.00 0.00 C ATOM 958 C SER A 68 -17.257 14.265 -21.421 1.00 0.00 C ATOM 959 O SER A 68 -18.064 13.733 -22.184 1.00 0.00 O ATOM 960 CB SER A 68 -16.890 16.491 -22.500 1.00 0.00 C ATOM 961 OG SER A 68 -17.955 16.905 -21.661 1.00 0.00 O ATOM 0 H SER A 68 -15.725 14.753 -23.927 1.00 0.00 H new ATOM 0 HA SER A 68 -15.557 15.524 -21.120 1.00 0.00 H new ATOM 0 HB2 SER A 68 -16.161 17.296 -22.591 1.00 0.00 H new ATOM 0 HB3 SER A 68 -17.269 16.289 -23.502 1.00 0.00 H new ATOM 0 HG SER A 68 -18.374 17.708 -22.036 1.00 0.00 H new ATOM 967 N TYR A 69 -17.240 14.035 -20.113 1.00 0.00 N ATOM 968 CA TYR A 69 -18.188 13.122 -19.484 1.00 0.00 C ATOM 969 C TYR A 69 -18.044 13.148 -17.966 1.00 0.00 C ATOM 970 O TYR A 69 -17.271 13.934 -17.418 1.00 0.00 O ATOM 971 CB TYR A 69 -17.979 11.699 -20.004 1.00 0.00 C ATOM 972 CG TYR A 69 -16.746 11.025 -19.445 1.00 0.00 C ATOM 973 CD1 TYR A 69 -15.488 11.594 -19.602 1.00 0.00 C ATOM 974 CD2 TYR A 69 -16.840 9.820 -18.759 1.00 0.00 C ATOM 975 CE1 TYR A 69 -14.359 10.981 -19.093 1.00 0.00 C ATOM 976 CE2 TYR A 69 -15.716 9.201 -18.246 1.00 0.00 C ATOM 977 CZ TYR A 69 -14.478 9.786 -18.416 1.00 0.00 C ATOM 978 OH TYR A 69 -13.356 9.173 -17.907 1.00 0.00 O ATOM 0 H TYR A 69 -16.580 14.468 -19.467 1.00 0.00 H new ATOM 0 HA TYR A 69 -19.195 13.451 -19.740 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -18.855 11.099 -19.757 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -17.907 11.725 -21.091 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -15.391 12.531 -20.131 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -17.808 9.360 -18.625 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -13.388 11.436 -19.225 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -15.806 8.265 -17.715 1.00 0.00 H new ATOM 0 HH TYR A 69 -13.623 8.483 -17.264 1.00 0.00 H new ATOM 988 N GLN A 70 -18.794 12.281 -17.292 1.00 0.00 N ATOM 989 CA GLN A 70 -18.750 12.204 -15.837 1.00 0.00 C ATOM 990 C GLN A 70 -18.032 10.938 -15.380 1.00 0.00 C ATOM 991 O GLN A 70 -18.530 9.822 -15.537 1.00 0.00 O ATOM 992 CB GLN A 70 -20.166 12.238 -15.260 1.00 0.00 C ATOM 993 CG GLN A 70 -20.720 13.643 -15.088 1.00 0.00 C ATOM 994 CD GLN A 70 -20.122 14.363 -13.895 1.00 0.00 C ATOM 995 OE1 GLN A 70 -19.089 15.024 -14.008 1.00 0.00 O ATOM 996 NE2 GLN A 70 -20.770 14.239 -12.743 1.00 0.00 N ATOM 0 H GLN A 70 -19.438 11.623 -17.730 1.00 0.00 H new ATOM 0 HA GLN A 70 -18.195 13.067 -15.470 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -20.830 11.673 -15.914 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -20.167 11.735 -14.293 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -20.524 14.220 -15.992 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -21.802 13.591 -14.971 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -21.623 13.681 -12.695 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -20.415 14.701 -11.906 1.00 0.00 H new ATOM 1005 N PRO A 71 -16.835 11.111 -14.802 1.00 0.00 N ATOM 1006 CA PRO A 71 -16.023 9.994 -14.311 1.00 0.00 C ATOM 1007 C PRO A 71 -16.632 9.333 -13.078 1.00 0.00 C ATOM 1008 O PRO A 71 -16.049 8.414 -12.505 1.00 0.00 O ATOM 1009 CB PRO A 71 -14.687 10.653 -13.959 1.00 0.00 C ATOM 1010 CG PRO A 71 -15.029 12.075 -13.676 1.00 0.00 C ATOM 1011 CD PRO A 71 -16.181 12.412 -14.583 1.00 0.00 C ATOM 0 HA PRO A 71 -15.939 9.197 -15.049 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -14.227 10.177 -13.093 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -13.977 10.573 -14.782 1.00 0.00 H new ATOM 0 HG2 PRO A 71 -15.304 12.210 -12.630 1.00 0.00 H new ATOM 0 HG3 PRO A 71 -14.177 12.727 -13.868 1.00 0.00 H new ATOM 0 HD2 PRO A 71 -16.859 13.130 -14.121 1.00 0.00 H new ATOM 0 HD3 PRO A 71 -15.839 12.853 -15.520 1.00 0.00 H new ATOM 1019 N GLU A 72 -17.807 9.808 -12.677 1.00 0.00 N ATOM 1020 CA GLU A 72 -18.493 9.263 -11.512 1.00 0.00 C ATOM 1021 C GLU A 72 -19.783 8.558 -11.921 1.00 0.00 C ATOM 1022 O GLU A 72 -20.436 8.948 -12.887 1.00 0.00 O ATOM 1023 CB GLU A 72 -18.803 10.375 -10.508 1.00 0.00 C ATOM 1024 CG GLU A 72 -19.326 9.864 -9.176 1.00 0.00 C ATOM 1025 CD GLU A 72 -18.269 9.124 -8.379 1.00 0.00 C ATOM 1026 OE1 GLU A 72 -17.143 9.649 -8.256 1.00 0.00 O ATOM 1027 OE2 GLU A 72 -18.570 8.020 -7.879 1.00 0.00 O ATOM 0 H GLU A 72 -18.303 10.569 -13.142 1.00 0.00 H new ATOM 0 HA GLU A 72 -17.833 8.533 -11.042 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -17.899 10.958 -10.334 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -19.540 11.051 -10.943 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -19.696 10.704 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -20.173 9.201 -9.353 1.00 0.00 H new ATOM 1034 N ASN A 73 -20.143 7.516 -11.177 1.00 0.00 N ATOM 1035 CA ASN A 73 -21.353 6.755 -11.463 1.00 0.00 C ATOM 1036 C ASN A 73 -21.236 6.028 -12.799 1.00 0.00 C ATOM 1037 O ASN A 73 -22.179 6.009 -13.591 1.00 0.00 O ATOM 1038 CB ASN A 73 -22.571 7.681 -11.478 1.00 0.00 C ATOM 1039 CG ASN A 73 -22.713 8.471 -10.192 1.00 0.00 C ATOM 1040 OD1 ASN A 73 -22.289 9.729 -10.220 1.00 0.00 O flip ATOM 1041 ND2 ASN A 73 -23.199 7.956 -9.184 1.00 0.00 N flip ATOM 0 H ASN A 73 -19.614 7.180 -10.372 1.00 0.00 H new ATOM 0 HA ASN A 73 -21.479 6.012 -10.676 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -22.489 8.371 -12.318 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -23.472 7.089 -11.639 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -23.512 6.985 -9.207 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -23.288 8.500 -8.326 1.00 0.00 H new ATOM 1048 N ILE A 74 -20.075 5.430 -13.041 1.00 0.00 N ATOM 1049 CA ILE A 74 -19.836 4.700 -14.280 1.00 0.00 C ATOM 1050 C ILE A 74 -19.907 3.194 -14.053 1.00 0.00 C ATOM 1051 O ILE A 74 -19.461 2.689 -13.022 1.00 0.00 O ATOM 1052 CB ILE A 74 -18.464 5.052 -14.885 1.00 0.00 C ATOM 1053 CG1 ILE A 74 -18.388 6.549 -15.195 1.00 0.00 C ATOM 1054 CG2 ILE A 74 -18.213 4.232 -16.141 1.00 0.00 C ATOM 1055 CD1 ILE A 74 -16.976 7.051 -15.404 1.00 0.00 C ATOM 0 H ILE A 74 -19.285 5.436 -12.396 1.00 0.00 H new ATOM 0 HA ILE A 74 -20.619 4.997 -14.978 1.00 0.00 H new ATOM 0 HB ILE A 74 -17.689 4.811 -14.157 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -18.975 6.757 -16.089 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -18.846 7.105 -14.377 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -17.240 4.492 -16.557 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -18.229 3.171 -15.892 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -18.990 4.444 -16.876 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -16.998 8.119 -15.619 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -16.390 6.875 -14.502 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -16.522 6.521 -16.241 1.00 0.00 H new ATOM 1067 N ARG A 75 -20.469 2.481 -15.023 1.00 0.00 N ATOM 1068 CA ARG A 75 -20.599 1.032 -14.929 1.00 0.00 C ATOM 1069 C ARG A 75 -19.966 0.350 -16.139 1.00 0.00 C ATOM 1070 O ARG A 75 -20.037 0.840 -17.266 1.00 0.00 O ATOM 1071 CB ARG A 75 -22.072 0.636 -14.821 1.00 0.00 C ATOM 1072 CG ARG A 75 -22.831 0.747 -16.133 1.00 0.00 C ATOM 1073 CD ARG A 75 -24.333 0.806 -15.904 1.00 0.00 C ATOM 1074 NE ARG A 75 -25.042 1.346 -17.061 1.00 0.00 N ATOM 1075 CZ ARG A 75 -26.322 1.101 -17.319 1.00 0.00 C ATOM 1076 NH1 ARG A 75 -27.030 0.329 -16.505 1.00 0.00 N ATOM 1077 NH2 ARG A 75 -26.897 1.629 -18.392 1.00 0.00 N ATOM 0 H ARG A 75 -20.842 2.883 -15.883 1.00 0.00 H new ATOM 0 HA ARG A 75 -20.075 0.703 -14.032 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -22.138 -0.390 -14.459 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -22.556 1.269 -14.077 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -22.508 1.641 -16.667 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -22.592 -0.107 -16.767 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -24.706 -0.195 -15.685 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -24.543 1.423 -15.030 1.00 0.00 H new ATOM 0 HE ARG A 75 -24.526 1.944 -17.706 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -26.592 -0.078 -15.679 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -28.013 0.142 -16.705 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -26.356 2.224 -19.020 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -27.880 1.440 -18.589 1.00 0.00 H new