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= -3 X(o=-3,f=-2.8) USER MOD Set 1.2: A 69 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 54 MET CE :methyl -168:sc= -4.27! (180deg=-4.54!) USER MOD Set 2.2: A 60 SER OG : rot -78:sc= 0.935 USER MOD Set 3.1: A 37 CYS SG : rot 177:sc= -0.222 USER MOD Set 3.2: A 39 HIS :FLIP no HD1:sc= -0.875 F(o=-2.4,f=-1.8) USER MOD Set 3.3: A 62 CYS SG : rot 35:sc= 1.96 USER MOD Set 3.4: A 65 CYS SG : rot -35:sc= -2.62! USER MOD Set 4.1: A 22 CYS SG : rot 96:sc= 0.608! USER MOD Set 4.2: A 25 CYS SG : rot -59:sc= -1.07 USER MOD Set 4.3: A 42 CYS SG : rot 81:sc= -1.93! USER MOD Set 4.4: A 45 CYS SG : rot 125:sc= -1.03 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 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc=-0.000897 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.517 X(o=-0.52,f=-0.77) USER MOD Single : A 47 THR OG1 : rot 88:sc= 0.124 USER MOD Single : A 49 ASN : amide:sc= -0.0873 K(o=-0.087,f=-0.61) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 150:sc= -2.82! (180deg=-5.38!) USER MOD Single : A 53 SER OG : rot -114:sc= 1.29 USER MOD Single : A 57 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.159) USER MOD Single : A 61 SER OG : rot -97:sc= -0.669 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -1.49 X(o=-1.5,f=-1.7) USER MOD Single : A 73 ASN :FLIP amide:sc= -0.645 F(o=-1.4,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 232 N GLU A 19 -5.336 -8.483 -26.978 1.00 0.00 N ATOM 233 CA GLU A 19 -5.828 -7.466 -27.901 1.00 0.00 C ATOM 234 C GLU A 19 -6.206 -6.191 -27.153 1.00 0.00 C ATOM 235 O GLU A 19 -5.942 -5.083 -27.621 1.00 0.00 O ATOM 236 CB GLU A 19 -7.037 -7.993 -28.677 1.00 0.00 C ATOM 237 CG GLU A 19 -8.215 -8.361 -27.792 1.00 0.00 C ATOM 238 CD GLU A 19 -7.984 -9.643 -27.016 1.00 0.00 C ATOM 239 OE1 GLU A 19 -7.970 -10.722 -27.644 1.00 0.00 O ATOM 240 OE2 GLU A 19 -7.817 -9.567 -25.781 1.00 0.00 O ATOM 0 HA GLU A 19 -5.029 -7.231 -28.604 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.355 -7.237 -29.395 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.736 -8.870 -29.250 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.407 -7.547 -27.093 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.108 -8.470 -28.408 1.00 0.00 H new ATOM 247 N VAL A 20 -6.826 -6.355 -25.989 1.00 0.00 N ATOM 248 CA VAL A 20 -7.241 -5.218 -25.176 1.00 0.00 C ATOM 249 C VAL A 20 -6.184 -4.874 -24.133 1.00 0.00 C ATOM 250 O VAL A 20 -5.932 -5.649 -23.209 1.00 0.00 O ATOM 251 CB VAL A 20 -8.579 -5.495 -24.465 1.00 0.00 C ATOM 252 CG1 VAL A 20 -9.010 -4.285 -23.650 1.00 0.00 C ATOM 253 CG2 VAL A 20 -9.650 -5.877 -25.475 1.00 0.00 C ATOM 0 H VAL A 20 -7.052 -7.265 -25.588 1.00 0.00 H new ATOM 0 HA VAL A 20 -7.367 -4.373 -25.853 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.441 -6.333 -23.782 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.957 -4.499 -23.155 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.251 -4.062 -22.900 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -9.131 -3.426 -24.310 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.589 -6.069 -24.955 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.789 -5.061 -26.184 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.341 -6.775 -26.010 1.00 0.00 H new ATOM 263 N THR A 21 -5.568 -3.706 -24.285 1.00 0.00 N ATOM 264 CA THR A 21 -4.537 -3.259 -23.356 1.00 0.00 C ATOM 265 C THR A 21 -4.943 -1.960 -22.669 1.00 0.00 C ATOM 266 O THR A 21 -5.706 -1.166 -23.220 1.00 0.00 O ATOM 267 CB THR A 21 -3.189 -3.049 -24.072 1.00 0.00 C ATOM 268 OG1 THR A 21 -2.918 -4.155 -24.940 1.00 0.00 O ATOM 269 CG2 THR A 21 -2.060 -2.900 -23.064 1.00 0.00 C ATOM 0 H THR A 21 -5.765 -3.052 -25.043 1.00 0.00 H new ATOM 0 HA THR A 21 -4.424 -4.043 -22.607 1.00 0.00 H new ATOM 0 HB THR A 21 -3.253 -2.134 -24.660 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.060 -4.013 -25.393 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.118 -2.753 -23.592 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.255 -2.040 -22.424 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.997 -3.800 -22.453 1.00 0.00 H new ATOM 277 N CYS A 22 -4.427 -1.749 -21.463 1.00 0.00 N ATOM 278 CA CYS A 22 -4.735 -0.546 -20.699 1.00 0.00 C ATOM 279 C CYS A 22 -3.871 0.626 -21.158 1.00 0.00 C ATOM 280 O CYS A 22 -2.642 0.553 -21.178 1.00 0.00 O ATOM 281 CB CYS A 22 -4.521 -0.796 -19.205 1.00 0.00 C ATOM 282 SG CYS A 22 -4.891 0.642 -18.150 1.00 0.00 S ATOM 0 H CYS A 22 -3.793 -2.396 -20.993 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.781 -0.294 -20.872 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.147 -1.632 -18.894 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.486 -1.096 -19.042 1.00 0.00 H new ATOM 0 HG CYS A 22 -6.104 0.544 -17.693 1.00 0.00 H new ATOM 287 N PRO A 23 -4.528 1.732 -21.536 1.00 0.00 N ATOM 288 CA PRO A 23 -3.841 2.941 -22.001 1.00 0.00 C ATOM 289 C PRO A 23 -3.092 3.650 -20.878 1.00 0.00 C ATOM 290 O PRO A 23 -2.471 4.692 -21.095 1.00 0.00 O ATOM 291 CB PRO A 23 -4.981 3.819 -22.522 1.00 0.00 C ATOM 292 CG PRO A 23 -6.184 3.362 -21.772 1.00 0.00 C ATOM 293 CD PRO A 23 -5.992 1.889 -21.538 1.00 0.00 C ATOM 0 HA PRO A 23 -3.082 2.716 -22.750 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.781 4.875 -22.343 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.115 3.698 -23.597 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.282 3.898 -20.828 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.094 3.551 -22.341 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.431 1.572 -20.592 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.459 1.293 -22.322 1.00 0.00 H new ATOM 301 N ILE A 24 -3.155 3.081 -19.680 1.00 0.00 N ATOM 302 CA ILE A 24 -2.481 3.659 -18.523 1.00 0.00 C ATOM 303 C ILE A 24 -1.251 2.843 -18.139 1.00 0.00 C ATOM 304 O ILE A 24 -0.117 3.288 -18.317 1.00 0.00 O ATOM 305 CB ILE A 24 -3.424 3.749 -17.309 1.00 0.00 C ATOM 306 CG1 ILE A 24 -4.486 4.826 -17.539 1.00 0.00 C ATOM 307 CG2 ILE A 24 -2.632 4.040 -16.044 1.00 0.00 C ATOM 308 CD1 ILE A 24 -5.754 4.603 -16.745 1.00 0.00 C ATOM 0 H ILE A 24 -3.666 2.220 -19.484 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.172 4.665 -18.807 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.927 2.790 -17.187 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.069 5.798 -17.277 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.733 4.861 -18.600 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.312 4.101 -15.195 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.910 3.241 -15.875 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.105 4.987 -16.155 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.462 5.404 -16.957 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.195 3.646 -17.024 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.520 4.598 -15.680 1.00 0.00 H new ATOM 320 N CYS A 25 -1.484 1.646 -17.612 1.00 0.00 N ATOM 321 CA CYS A 25 -0.396 0.765 -17.203 1.00 0.00 C ATOM 322 C CYS A 25 0.197 0.038 -18.406 1.00 0.00 C ATOM 323 O CYS A 25 1.251 -0.591 -18.308 1.00 0.00 O ATOM 324 CB CYS A 25 -0.894 -0.251 -16.174 1.00 0.00 C ATOM 325 SG CYS A 25 -2.254 -1.307 -16.770 1.00 0.00 S ATOM 0 H CYS A 25 -2.417 1.263 -17.458 1.00 0.00 H new ATOM 0 HA CYS A 25 0.384 1.378 -16.751 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.061 -0.886 -15.873 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.226 0.283 -15.283 1.00 0.00 H new ATOM 0 HG CYS A 25 -3.265 -0.563 -17.108 1.00 0.00 H new ATOM 330 N LEU A 26 -0.486 0.130 -19.542 1.00 0.00 N ATOM 331 CA LEU A 26 -0.028 -0.518 -20.766 1.00 0.00 C ATOM 332 C LEU A 26 0.055 -2.030 -20.583 1.00 0.00 C ATOM 333 O LEU A 26 0.837 -2.704 -21.253 1.00 0.00 O ATOM 334 CB LEU A 26 1.339 0.033 -21.176 1.00 0.00 C ATOM 335 CG LEU A 26 1.413 1.543 -21.406 1.00 0.00 C ATOM 336 CD1 LEU A 26 2.702 1.911 -22.125 1.00 0.00 C ATOM 337 CD2 LEU A 26 0.204 2.022 -22.196 1.00 0.00 C ATOM 0 H LEU A 26 -1.359 0.647 -19.641 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.751 -0.305 -21.554 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.062 -0.233 -20.404 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.651 -0.469 -22.092 1.00 0.00 H new ATOM 0 HG LEU A 26 1.408 2.040 -20.436 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.737 2.989 -22.280 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.556 1.603 -21.521 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.738 1.404 -23.089 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.273 3.099 -22.350 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.178 1.518 -23.162 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.707 1.793 -21.642 1.00 0.00 H new ATOM 349 N GLU A 27 -0.759 -2.556 -19.673 1.00 0.00 N ATOM 350 CA GLU A 27 -0.779 -3.989 -19.404 1.00 0.00 C ATOM 351 C GLU A 27 -2.006 -4.644 -20.031 1.00 0.00 C ATOM 352 O GLU A 27 -2.944 -3.962 -20.447 1.00 0.00 O ATOM 353 CB GLU A 27 -0.763 -4.248 -17.896 1.00 0.00 C ATOM 354 CG GLU A 27 0.388 -3.568 -17.174 1.00 0.00 C ATOM 355 CD GLU A 27 1.666 -4.383 -17.217 1.00 0.00 C ATOM 356 OE1 GLU A 27 1.823 -5.192 -18.155 1.00 0.00 O ATOM 357 OE2 GLU A 27 2.510 -4.210 -16.313 1.00 0.00 O ATOM 0 H GLU A 27 -1.413 -2.012 -19.110 1.00 0.00 H new ATOM 0 HA GLU A 27 0.113 -4.428 -19.850 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.704 -3.904 -17.467 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.707 -5.322 -17.721 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.569 -2.592 -17.624 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.108 -3.393 -16.135 1.00 0.00 H new ATOM 364 N LEU A 28 -1.994 -5.971 -20.095 1.00 0.00 N ATOM 365 CA LEU A 28 -3.105 -6.719 -20.671 1.00 0.00 C ATOM 366 C LEU A 28 -4.384 -6.498 -19.870 1.00 0.00 C ATOM 367 O LEU A 28 -4.469 -6.872 -18.700 1.00 0.00 O ATOM 368 CB LEU A 28 -2.771 -8.211 -20.719 1.00 0.00 C ATOM 369 CG LEU A 28 -3.965 -9.167 -20.711 1.00 0.00 C ATOM 370 CD1 LEU A 28 -4.936 -8.818 -21.828 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.495 -10.608 -20.841 1.00 0.00 C ATOM 0 H LEU A 28 -1.227 -6.551 -19.755 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.267 -6.356 -21.686 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.184 -8.403 -21.617 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.135 -8.448 -19.866 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.485 -9.060 -19.759 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.779 -9.509 -21.806 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.298 -7.799 -21.690 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.428 -8.895 -22.789 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.358 -11.274 -20.833 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.950 -10.730 -21.777 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.840 -10.854 -20.005 1.00 0.00 H new ATOM 383 N LEU A 29 -5.378 -5.889 -20.508 1.00 0.00 N ATOM 384 CA LEU A 29 -6.655 -5.620 -19.856 1.00 0.00 C ATOM 385 C LEU A 29 -7.567 -6.841 -19.920 1.00 0.00 C ATOM 386 O LEU A 29 -7.965 -7.276 -21.001 1.00 0.00 O ATOM 387 CB LEU A 29 -7.342 -4.421 -20.511 1.00 0.00 C ATOM 388 CG LEU A 29 -6.934 -3.044 -19.985 1.00 0.00 C ATOM 389 CD1 LEU A 29 -7.721 -1.949 -20.688 1.00 0.00 C ATOM 390 CD2 LEU A 29 -7.138 -2.967 -18.479 1.00 0.00 C ATOM 0 H LEU A 29 -5.324 -5.572 -21.476 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.459 -5.391 -18.809 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.141 -4.453 -21.582 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.419 -4.531 -20.385 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.875 -2.895 -20.197 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.417 -0.977 -20.301 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.525 -1.990 -21.759 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.786 -2.094 -20.509 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.843 -1.980 -18.122 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.189 -3.138 -18.245 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.529 -3.727 -17.990 1.00 0.00 H new ATOM 402 N THR A 30 -7.898 -7.389 -18.755 1.00 0.00 N ATOM 403 CA THR A 30 -8.764 -8.558 -18.678 1.00 0.00 C ATOM 404 C THR A 30 -10.122 -8.199 -18.084 1.00 0.00 C ATOM 405 O THR A 30 -11.162 -8.604 -18.602 1.00 0.00 O ATOM 406 CB THR A 30 -8.126 -9.676 -17.832 1.00 0.00 C ATOM 407 OG1 THR A 30 -9.053 -10.755 -17.668 1.00 0.00 O ATOM 408 CG2 THR A 30 -7.705 -9.149 -16.469 1.00 0.00 C ATOM 0 H THR A 30 -7.579 -7.041 -17.851 1.00 0.00 H new ATOM 0 HA THR A 30 -8.900 -8.917 -19.698 1.00 0.00 H new ATOM 0 HB THR A 30 -7.239 -10.036 -18.354 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.640 -11.463 -17.130 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.257 -9.956 -15.889 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.977 -8.348 -16.598 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.578 -8.765 -15.942 1.00 0.00 H new ATOM 416 N GLN A 31 -10.103 -7.436 -16.996 1.00 0.00 N ATOM 417 CA GLN A 31 -11.334 -7.023 -16.332 1.00 0.00 C ATOM 418 C GLN A 31 -11.434 -5.502 -16.269 1.00 0.00 C ATOM 419 O GLN A 31 -11.682 -4.915 -15.215 1.00 0.00 O ATOM 420 CB GLN A 31 -11.399 -7.609 -14.921 1.00 0.00 C ATOM 421 CG GLN A 31 -10.203 -7.245 -14.055 1.00 0.00 C ATOM 422 CD GLN A 31 -10.491 -7.386 -12.573 1.00 0.00 C ATOM 423 OE1 GLN A 31 -11.236 -6.593 -11.996 1.00 0.00 O ATOM 424 NE2 GLN A 31 -9.903 -8.399 -11.949 1.00 0.00 N ATOM 0 H GLN A 31 -9.250 -7.091 -16.556 1.00 0.00 H new ATOM 0 HA GLN A 31 -12.175 -7.401 -16.913 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.309 -7.261 -14.433 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -11.470 -8.694 -14.990 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.360 -7.883 -14.320 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.905 -6.218 -14.267 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.293 -9.032 -12.467 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.061 -8.545 -10.952 1.00 0.00 H new ATOM 433 N PRO A 32 -11.236 -4.847 -17.422 1.00 0.00 N ATOM 434 CA PRO A 32 -11.299 -3.386 -17.524 1.00 0.00 C ATOM 435 C PRO A 32 -12.717 -2.854 -17.351 1.00 0.00 C ATOM 436 O PRO A 32 -13.670 -3.625 -17.226 1.00 0.00 O ATOM 437 CB PRO A 32 -10.791 -3.107 -18.941 1.00 0.00 C ATOM 438 CG PRO A 32 -11.083 -4.355 -19.700 1.00 0.00 C ATOM 439 CD PRO A 32 -10.935 -5.482 -18.717 1.00 0.00 C ATOM 0 HA PRO A 32 -10.715 -2.897 -16.744 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.298 -2.248 -19.381 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -9.724 -2.883 -18.942 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.090 -4.331 -20.118 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.394 -4.473 -20.536 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -11.624 -6.298 -18.934 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.929 -5.901 -18.735 1.00 0.00 H new ATOM 447 N LEU A 33 -12.851 -1.532 -17.346 1.00 0.00 N ATOM 448 CA LEU A 33 -14.155 -0.896 -17.189 1.00 0.00 C ATOM 449 C LEU A 33 -14.588 -0.216 -18.484 1.00 0.00 C ATOM 450 O LEU A 33 -13.774 0.015 -19.378 1.00 0.00 O ATOM 451 CB LEU A 33 -14.112 0.127 -16.053 1.00 0.00 C ATOM 452 CG LEU A 33 -13.531 -0.367 -14.727 1.00 0.00 C ATOM 453 CD1 LEU A 33 -13.785 0.647 -13.623 1.00 0.00 C ATOM 454 CD2 LEU A 33 -14.121 -1.720 -14.357 1.00 0.00 C ATOM 0 H LEU A 33 -12.073 -0.880 -17.449 1.00 0.00 H new ATOM 0 HA LEU A 33 -14.882 -1.670 -16.945 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -13.528 0.985 -16.385 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -15.126 0.483 -15.872 1.00 0.00 H new ATOM 0 HG LEU A 33 -12.454 -0.483 -14.845 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -13.365 0.279 -12.687 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -13.314 1.595 -13.884 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -14.858 0.795 -13.505 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -13.696 -2.056 -13.411 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -15.203 -1.630 -14.257 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -13.887 -2.444 -15.137 1.00 0.00 H new ATOM 466 N SER A 34 -15.875 0.103 -18.577 1.00 0.00 N ATOM 467 CA SER A 34 -16.417 0.755 -19.763 1.00 0.00 C ATOM 468 C SER A 34 -16.850 2.184 -19.448 1.00 0.00 C ATOM 469 O SER A 34 -17.125 2.522 -18.295 1.00 0.00 O ATOM 470 CB SER A 34 -17.603 -0.040 -20.311 1.00 0.00 C ATOM 471 OG SER A 34 -18.084 0.527 -21.518 1.00 0.00 O ATOM 0 H SER A 34 -16.562 -0.080 -17.845 1.00 0.00 H new ATOM 0 HA SER A 34 -15.632 0.790 -20.518 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.303 -1.073 -20.485 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.403 -0.061 -19.571 1.00 0.00 H new ATOM 0 HG SER A 34 -18.841 -0.001 -21.848 1.00 0.00 H new ATOM 477 N LEU A 35 -16.909 3.019 -20.479 1.00 0.00 N ATOM 478 CA LEU A 35 -17.309 4.412 -20.314 1.00 0.00 C ATOM 479 C LEU A 35 -18.197 4.865 -21.469 1.00 0.00 C ATOM 480 O LEU A 35 -18.446 4.107 -22.407 1.00 0.00 O ATOM 481 CB LEU A 35 -16.074 5.310 -20.223 1.00 0.00 C ATOM 482 CG LEU A 35 -15.041 4.926 -19.163 1.00 0.00 C ATOM 483 CD1 LEU A 35 -13.684 5.524 -19.499 1.00 0.00 C ATOM 484 CD2 LEU A 35 -15.499 5.379 -17.784 1.00 0.00 C ATOM 0 H LEU A 35 -16.685 2.756 -21.439 1.00 0.00 H new ATOM 0 HA LEU A 35 -17.879 4.493 -19.389 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -15.582 5.316 -21.196 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -16.405 6.330 -20.026 1.00 0.00 H new ATOM 0 HG LEU A 35 -14.944 3.840 -19.154 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.962 5.240 -18.734 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -13.352 5.151 -20.468 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.764 6.610 -19.537 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -14.752 5.098 -17.042 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -15.625 6.462 -17.780 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -16.449 4.903 -17.541 1.00 0.00 H new ATOM 496 N ASP A 36 -18.670 6.104 -21.394 1.00 0.00 N ATOM 497 CA ASP A 36 -19.527 6.659 -22.435 1.00 0.00 C ATOM 498 C ASP A 36 -18.700 7.384 -23.492 1.00 0.00 C ATOM 499 O ASP A 36 -19.217 8.216 -24.238 1.00 0.00 O ATOM 500 CB ASP A 36 -20.551 7.617 -21.824 1.00 0.00 C ATOM 501 CG ASP A 36 -19.903 8.684 -20.963 1.00 0.00 C ATOM 502 OD1 ASP A 36 -18.851 9.218 -21.371 1.00 0.00 O ATOM 503 OD2 ASP A 36 -20.450 8.984 -19.881 1.00 0.00 O ATOM 0 H ASP A 36 -18.475 6.743 -20.623 1.00 0.00 H new ATOM 0 HA ASP A 36 -20.054 5.835 -22.916 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -21.120 8.094 -22.622 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -21.261 7.050 -21.222 1.00 0.00 H new ATOM 508 N CYS A 37 -17.412 7.063 -23.549 1.00 0.00 N ATOM 509 CA CYS A 37 -16.511 7.684 -24.513 1.00 0.00 C ATOM 510 C CYS A 37 -16.058 6.674 -25.563 1.00 0.00 C ATOM 511 O CYS A 37 -16.027 6.975 -26.756 1.00 0.00 O ATOM 512 CB CYS A 37 -15.294 8.274 -23.798 1.00 0.00 C ATOM 513 SG CYS A 37 -14.075 7.033 -23.257 1.00 0.00 S ATOM 0 H CYS A 37 -16.968 6.376 -22.939 1.00 0.00 H new ATOM 0 HA CYS A 37 -17.053 8.485 -25.015 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -14.803 8.983 -24.464 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -15.634 8.836 -22.929 1.00 0.00 H new ATOM 0 HG CYS A 37 -13.050 7.633 -22.730 1.00 0.00 H new ATOM 518 N GLY A 38 -15.707 5.474 -25.110 1.00 0.00 N ATOM 519 CA GLY A 38 -15.260 4.438 -26.023 1.00 0.00 C ATOM 520 C GLY A 38 -13.861 3.949 -25.705 1.00 0.00 C ATOM 521 O GLY A 38 -13.095 3.608 -26.607 1.00 0.00 O ATOM 0 H GLY A 38 -15.724 5.201 -24.127 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -15.953 3.598 -25.982 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -15.284 4.822 -27.043 1.00 0.00 H new ATOM 525 N HIS A 39 -13.525 3.917 -24.419 1.00 0.00 N ATOM 526 CA HIS A 39 -12.208 3.467 -23.985 1.00 0.00 C ATOM 527 C HIS A 39 -12.301 2.704 -22.666 1.00 0.00 C ATOM 528 O HIS A 39 -13.061 3.080 -21.773 1.00 0.00 O ATOM 529 CB HIS A 39 -11.263 4.659 -23.832 1.00 0.00 C ATOM 530 CG HIS A 39 -11.049 5.421 -25.103 1.00 0.00 C ATOM 531 ND1 HIS A 39 -10.697 4.997 -26.340 1.00 0.00 N flip ATOM 532 CD2 HIS A 39 -11.192 6.789 -25.195 1.00 0.00 C flip ATOM 533 CE1 HIS A 39 -10.637 6.106 -27.148 1.00 0.00 C flip ATOM 534 NE2 HIS A 39 -10.940 7.174 -26.433 1.00 0.00 N flip ATOM 0 H HIS A 39 -14.146 4.197 -23.660 1.00 0.00 H new ATOM 0 HA HIS A 39 -11.813 2.795 -24.746 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -11.663 5.335 -23.076 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -10.300 4.304 -23.464 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -11.467 7.444 -24.382 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -10.383 6.105 -28.198 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.974 8.133 -26.778 1.00 0.00 H new ATOM 542 N SER A 40 -11.525 1.632 -22.552 1.00 0.00 N ATOM 543 CA SER A 40 -11.524 0.814 -21.345 1.00 0.00 C ATOM 544 C SER A 40 -10.331 1.157 -20.457 1.00 0.00 C ATOM 545 O SER A 40 -9.372 1.787 -20.903 1.00 0.00 O ATOM 546 CB SER A 40 -11.492 -0.671 -21.709 1.00 0.00 C ATOM 547 OG SER A 40 -12.157 -0.909 -22.938 1.00 0.00 O ATOM 0 H SER A 40 -10.889 1.309 -23.281 1.00 0.00 H new ATOM 0 HA SER A 40 -12.439 1.026 -20.792 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.458 -1.009 -21.780 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.964 -1.253 -20.918 1.00 0.00 H new ATOM 0 HG SER A 40 -12.121 -1.865 -23.149 1.00 0.00 H new ATOM 553 N PHE A 41 -10.399 0.739 -19.198 1.00 0.00 N ATOM 554 CA PHE A 41 -9.327 1.002 -18.245 1.00 0.00 C ATOM 555 C PHE A 41 -9.410 0.050 -17.056 1.00 0.00 C ATOM 556 O PHE A 41 -10.361 -0.722 -16.928 1.00 0.00 O ATOM 557 CB PHE A 41 -9.392 2.451 -17.759 1.00 0.00 C ATOM 558 CG PHE A 41 -9.374 3.458 -18.873 1.00 0.00 C ATOM 559 CD1 PHE A 41 -10.533 3.760 -19.570 1.00 0.00 C ATOM 560 CD2 PHE A 41 -8.199 4.104 -19.223 1.00 0.00 C ATOM 561 CE1 PHE A 41 -10.519 4.686 -20.596 1.00 0.00 C ATOM 562 CE2 PHE A 41 -8.179 5.031 -20.248 1.00 0.00 C ATOM 563 CZ PHE A 41 -9.341 5.323 -20.934 1.00 0.00 C ATOM 0 H PHE A 41 -11.186 0.216 -18.813 1.00 0.00 H new ATOM 0 HA PHE A 41 -8.376 0.839 -18.752 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -10.299 2.588 -17.171 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.549 2.641 -17.094 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.457 3.266 -19.309 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.288 3.880 -18.688 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.429 4.911 -21.133 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.256 5.526 -20.512 1.00 0.00 H new ATOM 0 HZ PHE A 41 -9.329 6.049 -21.734 1.00 0.00 H new ATOM 573 N CYS A 42 -8.407 0.110 -16.186 1.00 0.00 N ATOM 574 CA CYS A 42 -8.364 -0.746 -15.007 1.00 0.00 C ATOM 575 C CYS A 42 -9.139 -0.119 -13.852 1.00 0.00 C ATOM 576 O CYS A 42 -8.944 1.051 -13.523 1.00 0.00 O ATOM 577 CB CYS A 42 -6.915 -0.997 -14.586 1.00 0.00 C ATOM 578 SG CYS A 42 -5.913 -1.852 -15.844 1.00 0.00 S ATOM 0 H CYS A 42 -7.613 0.743 -16.276 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.831 -1.697 -15.262 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.446 -0.042 -14.351 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.911 -1.588 -13.670 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.503 -0.993 -16.730 1.00 0.00 H new ATOM 583 N GLN A 43 -10.018 -0.906 -13.240 1.00 0.00 N ATOM 584 CA GLN A 43 -10.823 -0.428 -12.122 1.00 0.00 C ATOM 585 C GLN A 43 -9.975 0.382 -11.148 1.00 0.00 C ATOM 586 O GLN A 43 -10.493 1.208 -10.396 1.00 0.00 O ATOM 587 CB GLN A 43 -11.472 -1.606 -11.393 1.00 0.00 C ATOM 588 CG GLN A 43 -12.093 -1.228 -10.058 1.00 0.00 C ATOM 589 CD GLN A 43 -13.421 -0.513 -10.214 1.00 0.00 C ATOM 590 OE1 GLN A 43 -14.476 -1.144 -10.271 1.00 0.00 O ATOM 591 NE2 GLN A 43 -13.375 0.813 -10.284 1.00 0.00 N ATOM 0 H GLN A 43 -10.191 -1.877 -13.499 1.00 0.00 H new ATOM 0 HA GLN A 43 -11.604 0.219 -12.520 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -12.241 -2.039 -12.032 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -10.721 -2.379 -11.229 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -12.237 -2.128 -9.461 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.402 -0.588 -9.508 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -12.478 1.296 -10.232 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.237 1.348 -10.389 1.00 0.00 H new ATOM 600 N ALA A 44 -8.668 0.141 -11.167 1.00 0.00 N ATOM 601 CA ALA A 44 -7.748 0.851 -10.287 1.00 0.00 C ATOM 602 C ALA A 44 -7.139 2.060 -10.988 1.00 0.00 C ATOM 603 O ALA A 44 -7.262 3.191 -10.516 1.00 0.00 O ATOM 604 CB ALA A 44 -6.652 -0.087 -9.803 1.00 0.00 C ATOM 0 H ALA A 44 -8.223 -0.540 -11.782 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.312 1.210 -9.426 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.972 0.456 -9.147 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.099 -0.917 -9.256 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.099 -0.473 -10.659 1.00 0.00 H new ATOM 610 N CYS A 45 -6.483 1.816 -12.117 1.00 0.00 N ATOM 611 CA CYS A 45 -5.854 2.885 -12.883 1.00 0.00 C ATOM 612 C CYS A 45 -6.781 4.092 -12.995 1.00 0.00 C ATOM 613 O CYS A 45 -6.349 5.236 -12.848 1.00 0.00 O ATOM 614 CB CYS A 45 -5.477 2.386 -14.280 1.00 0.00 C ATOM 615 SG CYS A 45 -4.139 1.150 -14.292 1.00 0.00 S ATOM 0 H CYS A 45 -6.373 0.886 -12.522 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.950 3.191 -12.357 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.360 1.954 -14.751 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.176 3.238 -14.889 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.541 0.081 -14.913 1.00 0.00 H new ATOM 620 N LEU A 46 -8.057 3.828 -13.257 1.00 0.00 N ATOM 621 CA LEU A 46 -9.046 4.892 -13.389 1.00 0.00 C ATOM 622 C LEU A 46 -9.127 5.722 -12.111 1.00 0.00 C ATOM 623 O LEU A 46 -9.107 6.952 -12.154 1.00 0.00 O ATOM 624 CB LEU A 46 -10.419 4.301 -13.714 1.00 0.00 C ATOM 625 CG LEU A 46 -10.762 4.180 -15.200 1.00 0.00 C ATOM 626 CD1 LEU A 46 -11.815 3.104 -15.418 1.00 0.00 C ATOM 627 CD2 LEU A 46 -11.242 5.517 -15.747 1.00 0.00 C ATOM 0 H LEU A 46 -8.430 2.887 -13.382 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.735 5.544 -14.205 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -10.481 3.310 -13.265 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.180 4.916 -13.235 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.860 3.892 -15.740 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -12.047 3.032 -16.481 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.435 2.146 -15.064 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -12.719 3.362 -14.866 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.481 5.412 -16.805 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -12.132 5.834 -15.203 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.457 6.263 -15.625 1.00 0.00 H new ATOM 639 N THR A 47 -9.216 5.040 -10.973 1.00 0.00 N ATOM 640 CA THR A 47 -9.299 5.713 -9.684 1.00 0.00 C ATOM 641 C THR A 47 -8.073 6.587 -9.440 1.00 0.00 C ATOM 642 O THR A 47 -8.192 7.729 -8.998 1.00 0.00 O ATOM 643 CB THR A 47 -9.431 4.702 -8.529 1.00 0.00 C ATOM 644 OG1 THR A 47 -10.589 3.882 -8.727 1.00 0.00 O ATOM 645 CG2 THR A 47 -9.534 5.418 -7.191 1.00 0.00 C ATOM 0 H THR A 47 -9.232 4.022 -10.919 1.00 0.00 H new ATOM 0 HA THR A 47 -10.190 6.340 -9.712 1.00 0.00 H new ATOM 0 HB THR A 47 -8.539 4.076 -8.520 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.349 3.103 -9.271 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.626 4.683 -6.391 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.639 6.019 -7.030 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.411 6.066 -7.192 1.00 0.00 H new ATOM 653 N ALA A 48 -6.897 6.042 -9.732 1.00 0.00 N ATOM 654 CA ALA A 48 -5.649 6.774 -9.547 1.00 0.00 C ATOM 655 C ALA A 48 -5.559 7.956 -10.506 1.00 0.00 C ATOM 656 O ALA A 48 -5.520 9.110 -10.081 1.00 0.00 O ATOM 657 CB ALA A 48 -4.460 5.845 -9.737 1.00 0.00 C ATOM 0 H ALA A 48 -6.782 5.097 -10.097 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.632 7.164 -8.529 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.535 6.404 -9.596 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.510 5.036 -9.008 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.482 5.427 -10.744 1.00 0.00 H new ATOM 663 N ASN A 49 -5.524 7.660 -11.801 1.00 0.00 N ATOM 664 CA ASN A 49 -5.437 8.699 -12.821 1.00 0.00 C ATOM 665 C ASN A 49 -6.354 9.870 -12.484 1.00 0.00 C ATOM 666 O ASN A 49 -5.949 11.031 -12.556 1.00 0.00 O ATOM 667 CB ASN A 49 -5.802 8.128 -14.192 1.00 0.00 C ATOM 668 CG ASN A 49 -5.112 8.862 -15.326 1.00 0.00 C ATOM 669 OD1 ASN A 49 -5.490 9.980 -15.678 1.00 0.00 O ATOM 670 ND2 ASN A 49 -4.095 8.234 -15.905 1.00 0.00 N ATOM 0 H ASN A 49 -5.555 6.709 -12.169 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.410 9.062 -12.848 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.530 7.073 -14.227 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.882 8.184 -14.330 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.593 8.678 -16.674 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.816 7.308 -15.581 1.00 0.00 H new ATOM 677 N HIS A 50 -7.593 9.558 -12.115 1.00 0.00 N ATOM 678 CA HIS A 50 -8.568 10.584 -11.765 1.00 0.00 C ATOM 679 C HIS A 50 -7.966 11.599 -10.798 1.00 0.00 C ATOM 680 O HIS A 50 -8.149 12.806 -10.955 1.00 0.00 O ATOM 681 CB HIS A 50 -9.811 9.946 -11.145 1.00 0.00 C ATOM 682 CG HIS A 50 -10.698 9.267 -12.143 1.00 0.00 C ATOM 683 ND1 HIS A 50 -11.498 8.189 -11.828 1.00 0.00 N ATOM 684 CD2 HIS A 50 -10.908 9.519 -13.456 1.00 0.00 C ATOM 685 CE1 HIS A 50 -12.161 7.806 -12.905 1.00 0.00 C ATOM 686 NE2 HIS A 50 -11.821 8.597 -13.907 1.00 0.00 N ATOM 0 H HIS A 50 -7.945 8.603 -12.051 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.854 11.105 -12.679 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.500 9.219 -10.394 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.384 10.715 -10.626 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -10.444 10.300 -14.040 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -12.862 6.986 -12.957 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -12.178 8.533 -14.860 1.00 0.00 H new ATOM 694 N LYS A 51 -7.248 11.101 -9.797 1.00 0.00 N ATOM 695 CA LYS A 51 -6.618 11.963 -8.804 1.00 0.00 C ATOM 696 C LYS A 51 -5.519 12.810 -9.437 1.00 0.00 C ATOM 697 O LYS A 51 -5.275 13.942 -9.019 1.00 0.00 O ATOM 698 CB LYS A 51 -6.037 11.122 -7.665 1.00 0.00 C ATOM 699 CG LYS A 51 -7.079 10.318 -6.908 1.00 0.00 C ATOM 700 CD LYS A 51 -6.438 9.241 -6.050 1.00 0.00 C ATOM 701 CE LYS A 51 -7.469 8.243 -5.544 1.00 0.00 C ATOM 702 NZ LYS A 51 -6.921 7.379 -4.463 1.00 0.00 N ATOM 0 H LYS A 51 -7.088 10.104 -9.652 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.380 12.631 -8.403 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.290 10.440 -8.073 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.520 11.780 -6.966 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.667 10.985 -6.277 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.769 9.858 -7.615 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.678 8.718 -6.629 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.931 9.703 -5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.342 8.780 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.807 7.619 -6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.654 6.713 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.103 6.847 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.622 7.972 -3.663 1.00 0.00 H new ATOM 716 N LYS A 52 -4.860 12.255 -10.449 1.00 0.00 N ATOM 717 CA LYS A 52 -3.789 12.960 -11.142 1.00 0.00 C ATOM 718 C LYS A 52 -4.268 14.317 -11.648 1.00 0.00 C ATOM 719 O LYS A 52 -3.631 15.342 -11.405 1.00 0.00 O ATOM 720 CB LYS A 52 -3.272 12.121 -12.313 1.00 0.00 C ATOM 721 CG LYS A 52 -1.919 12.573 -12.835 1.00 0.00 C ATOM 722 CD LYS A 52 -2.064 13.638 -13.909 1.00 0.00 C ATOM 723 CE LYS A 52 -0.833 14.529 -13.979 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.832 15.379 -15.202 1.00 0.00 N ATOM 0 H LYS A 52 -5.049 11.319 -10.807 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.977 13.122 -10.433 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.202 11.079 -11.999 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.997 12.161 -13.126 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.322 12.964 -12.011 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.380 11.717 -13.240 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.225 13.162 -14.876 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.944 14.247 -13.703 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.794 15.165 -13.095 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.064 13.910 -13.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.332 16.269 -15.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.351 14.875 -15.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.812 15.587 -15.481 1.00 0.00 H new ATOM 738 N SER A 53 -5.396 14.316 -12.352 1.00 0.00 N ATOM 739 CA SER A 53 -5.960 15.547 -12.894 1.00 0.00 C ATOM 740 C SER A 53 -6.429 16.469 -11.773 1.00 0.00 C ATOM 741 O SER A 53 -6.511 17.685 -11.948 1.00 0.00 O ATOM 742 CB SER A 53 -7.127 15.229 -13.831 1.00 0.00 C ATOM 743 OG SER A 53 -7.402 16.320 -14.692 1.00 0.00 O ATOM 0 H SER A 53 -5.937 13.477 -12.560 1.00 0.00 H new ATOM 0 HA SER A 53 -5.180 16.058 -13.458 1.00 0.00 H new ATOM 0 HB2 SER A 53 -6.891 14.345 -14.423 1.00 0.00 H new ATOM 0 HB3 SER A 53 -8.014 14.992 -13.244 1.00 0.00 H new ATOM 0 HG SER A 53 -8.285 16.689 -14.481 1.00 0.00 H new ATOM 749 N MET A 54 -6.736 15.881 -10.621 1.00 0.00 N ATOM 750 CA MET A 54 -7.196 16.650 -9.470 1.00 0.00 C ATOM 751 C MET A 54 -6.290 17.852 -9.222 1.00 0.00 C ATOM 752 O MET A 54 -6.720 18.859 -8.658 1.00 0.00 O ATOM 753 CB MET A 54 -7.241 15.764 -8.224 1.00 0.00 C ATOM 754 CG MET A 54 -8.322 16.164 -7.233 1.00 0.00 C ATOM 755 SD MET A 54 -9.884 15.311 -7.527 1.00 0.00 S ATOM 756 CE MET A 54 -10.042 15.496 -9.302 1.00 0.00 C ATOM 0 H MET A 54 -6.675 14.876 -10.460 1.00 0.00 H new ATOM 0 HA MET A 54 -8.201 17.014 -9.685 1.00 0.00 H new ATOM 0 HB2 MET A 54 -7.404 14.730 -8.529 1.00 0.00 H new ATOM 0 HB3 MET A 54 -6.272 15.801 -7.727 1.00 0.00 H new ATOM 0 HG2 MET A 54 -7.980 15.948 -6.221 1.00 0.00 H new ATOM 0 HG3 MET A 54 -8.483 17.240 -7.292 1.00 0.00 H new ATOM 0 HE1 MET A 54 -11.049 15.213 -9.609 1.00 0.00 H new ATOM 0 HE2 MET A 54 -9.857 16.534 -9.578 1.00 0.00 H new ATOM 0 HE3 MET A 54 -9.317 14.853 -9.801 1.00 0.00 H new ATOM 766 N LEU A 55 -5.037 17.740 -9.646 1.00 0.00 N ATOM 767 CA LEU A 55 -4.070 18.818 -9.469 1.00 0.00 C ATOM 768 C LEU A 55 -3.609 19.363 -10.818 1.00 0.00 C ATOM 769 O LEU A 55 -3.369 20.561 -10.965 1.00 0.00 O ATOM 770 CB LEU A 55 -2.865 18.322 -8.668 1.00 0.00 C ATOM 771 CG LEU A 55 -2.229 17.018 -9.150 1.00 0.00 C ATOM 772 CD1 LEU A 55 -1.201 17.294 -10.236 1.00 0.00 C ATOM 773 CD2 LEU A 55 -1.591 16.274 -7.986 1.00 0.00 C ATOM 0 H LEU A 55 -4.666 16.914 -10.115 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.557 19.624 -8.920 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -2.102 19.100 -8.678 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -3.173 18.191 -7.631 1.00 0.00 H new ATOM 0 HG LEU A 55 -3.013 16.389 -9.572 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.759 16.354 -10.566 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.686 17.783 -11.080 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -0.419 17.943 -9.841 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -1.143 15.348 -8.347 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.820 16.898 -7.534 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -2.352 16.042 -7.241 1.00 0.00 H new ATOM 785 N ASP A 56 -3.490 18.475 -11.799 1.00 0.00 N ATOM 786 CA ASP A 56 -3.062 18.867 -13.137 1.00 0.00 C ATOM 787 C ASP A 56 -4.010 19.907 -13.728 1.00 0.00 C ATOM 788 O ASP A 56 -3.586 20.988 -14.136 1.00 0.00 O ATOM 789 CB ASP A 56 -2.991 17.644 -14.052 1.00 0.00 C ATOM 790 CG ASP A 56 -2.080 17.864 -15.243 1.00 0.00 C ATOM 791 OD1 ASP A 56 -0.988 18.441 -15.056 1.00 0.00 O ATOM 792 OD2 ASP A 56 -2.458 17.458 -16.362 1.00 0.00 O ATOM 0 H ASP A 56 -3.684 17.479 -11.693 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.069 19.310 -13.059 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.636 16.786 -13.480 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.993 17.399 -14.405 1.00 0.00 H new ATOM 797 N LYS A 57 -5.294 19.571 -13.771 1.00 0.00 N ATOM 798 CA LYS A 57 -6.304 20.474 -14.312 1.00 0.00 C ATOM 799 C LYS A 57 -7.322 20.855 -13.242 1.00 0.00 C ATOM 800 O LYS A 57 -7.636 22.031 -13.062 1.00 0.00 O ATOM 801 CB LYS A 57 -7.016 19.822 -15.500 1.00 0.00 C ATOM 802 CG LYS A 57 -6.097 19.525 -16.672 1.00 0.00 C ATOM 803 CD LYS A 57 -6.613 18.363 -17.504 1.00 0.00 C ATOM 804 CE LYS A 57 -7.743 18.796 -18.426 1.00 0.00 C ATOM 805 NZ LYS A 57 -9.074 18.658 -17.773 1.00 0.00 N ATOM 0 H LYS A 57 -5.661 18.680 -13.438 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.802 21.381 -14.650 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -7.481 18.893 -15.169 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -7.819 20.478 -15.836 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.008 20.412 -17.300 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.098 19.294 -16.303 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.798 17.948 -18.096 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.964 17.569 -16.844 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.591 19.833 -18.725 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.720 18.195 -19.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.664 18.001 -18.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.951 18.289 -16.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.538 19.588 -17.731 1.00 0.00 H new ATOM 819 N GLY A 58 -7.833 19.853 -12.534 1.00 0.00 N ATOM 820 CA GLY A 58 -8.809 20.105 -11.489 1.00 0.00 C ATOM 821 C GLY A 58 -9.889 19.043 -11.436 1.00 0.00 C ATOM 822 O GLY A 58 -10.264 18.585 -10.358 1.00 0.00 O ATOM 0 H GLY A 58 -7.589 18.871 -12.665 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.301 20.151 -10.526 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.269 21.079 -11.653 1.00 0.00 H new ATOM 826 N GLU A 59 -10.389 18.651 -12.604 1.00 0.00 N ATOM 827 CA GLU A 59 -11.435 17.638 -12.685 1.00 0.00 C ATOM 828 C GLU A 59 -10.899 16.352 -13.307 1.00 0.00 C ATOM 829 O GLU A 59 -9.860 16.355 -13.969 1.00 0.00 O ATOM 830 CB GLU A 59 -12.619 18.158 -13.502 1.00 0.00 C ATOM 831 CG GLU A 59 -12.311 18.323 -14.981 1.00 0.00 C ATOM 832 CD GLU A 59 -12.412 17.018 -15.747 1.00 0.00 C ATOM 833 OE1 GLU A 59 -13.537 16.646 -16.140 1.00 0.00 O ATOM 834 OE2 GLU A 59 -11.365 16.369 -15.953 1.00 0.00 O ATOM 0 H GLU A 59 -10.087 19.019 -13.506 1.00 0.00 H new ATOM 0 HA GLU A 59 -11.772 17.419 -11.672 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -13.458 17.471 -13.388 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -12.936 19.119 -13.096 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -13.001 19.048 -15.413 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -11.307 18.731 -15.096 1.00 0.00 H new ATOM 841 N SER A 60 -11.614 15.253 -13.089 1.00 0.00 N ATOM 842 CA SER A 60 -11.209 13.958 -13.625 1.00 0.00 C ATOM 843 C SER A 60 -11.960 13.645 -14.916 1.00 0.00 C ATOM 844 O SER A 60 -13.099 14.073 -15.103 1.00 0.00 O ATOM 845 CB SER A 60 -11.460 12.856 -12.595 1.00 0.00 C ATOM 846 OG SER A 60 -10.922 13.205 -11.331 1.00 0.00 O ATOM 0 H SER A 60 -12.477 15.233 -12.545 1.00 0.00 H new ATOM 0 HA SER A 60 -10.143 14.002 -13.848 1.00 0.00 H new ATOM 0 HB2 SER A 60 -12.531 12.679 -12.501 1.00 0.00 H new ATOM 0 HB3 SER A 60 -11.012 11.924 -12.939 1.00 0.00 H new ATOM 0 HG SER A 60 -9.952 13.066 -11.339 1.00 0.00 H new ATOM 852 N SER A 61 -11.313 12.896 -15.802 1.00 0.00 N ATOM 853 CA SER A 61 -11.916 12.528 -17.077 1.00 0.00 C ATOM 854 C SER A 61 -11.014 11.569 -17.849 1.00 0.00 C ATOM 855 O SER A 61 -9.799 11.547 -17.652 1.00 0.00 O ATOM 856 CB SER A 61 -12.188 13.777 -17.917 1.00 0.00 C ATOM 857 OG SER A 61 -10.978 14.411 -18.294 1.00 0.00 O ATOM 0 H SER A 61 -10.371 12.532 -15.660 1.00 0.00 H new ATOM 0 HA SER A 61 -12.861 12.025 -16.871 1.00 0.00 H new ATOM 0 HB2 SER A 61 -12.752 13.504 -18.809 1.00 0.00 H new ATOM 0 HB3 SER A 61 -12.806 14.473 -17.350 1.00 0.00 H new ATOM 0 HG SER A 61 -10.788 15.147 -17.675 1.00 0.00 H new ATOM 863 N CYS A 62 -11.618 10.777 -18.729 1.00 0.00 N ATOM 864 CA CYS A 62 -10.872 9.815 -19.531 1.00 0.00 C ATOM 865 C CYS A 62 -9.516 10.383 -19.939 1.00 0.00 C ATOM 866 O CYS A 62 -9.421 11.423 -20.589 1.00 0.00 O ATOM 867 CB CYS A 62 -11.672 9.429 -20.777 1.00 0.00 C ATOM 868 SG CYS A 62 -10.942 8.063 -21.735 1.00 0.00 S ATOM 0 H CYS A 62 -12.623 10.783 -18.905 1.00 0.00 H new ATOM 0 HA CYS A 62 -10.706 8.925 -18.924 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -12.681 9.148 -20.475 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -11.764 10.303 -21.422 1.00 0.00 H new ATOM 0 HG CYS A 62 -10.371 7.222 -20.925 1.00 0.00 H new ATOM 873 N PRO A 63 -8.440 9.683 -19.548 1.00 0.00 N ATOM 874 CA PRO A 63 -7.070 10.098 -19.862 1.00 0.00 C ATOM 875 C PRO A 63 -6.746 9.954 -21.345 1.00 0.00 C ATOM 876 O PRO A 63 -5.633 10.249 -21.780 1.00 0.00 O ATOM 877 CB PRO A 63 -6.210 9.141 -19.032 1.00 0.00 C ATOM 878 CG PRO A 63 -7.063 7.933 -18.843 1.00 0.00 C ATOM 879 CD PRO A 63 -8.479 8.434 -18.769 1.00 0.00 C ATOM 0 HA PRO A 63 -6.901 11.151 -19.635 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.282 8.894 -19.548 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.934 9.585 -18.075 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -6.939 7.234 -19.670 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.789 7.400 -17.932 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -9.182 7.717 -19.194 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -8.789 8.612 -17.739 1.00 0.00 H new ATOM 887 N VAL A 64 -7.726 9.498 -22.118 1.00 0.00 N ATOM 888 CA VAL A 64 -7.546 9.316 -23.554 1.00 0.00 C ATOM 889 C VAL A 64 -8.239 10.424 -24.339 1.00 0.00 C ATOM 890 O VAL A 64 -7.659 11.006 -25.257 1.00 0.00 O ATOM 891 CB VAL A 64 -8.092 7.953 -24.020 1.00 0.00 C ATOM 892 CG1 VAL A 64 -7.845 7.759 -25.508 1.00 0.00 C ATOM 893 CG2 VAL A 64 -7.465 6.825 -23.215 1.00 0.00 C ATOM 0 H VAL A 64 -8.653 9.248 -21.774 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.474 9.354 -23.746 1.00 0.00 H new ATOM 0 HB VAL A 64 -9.169 7.935 -23.850 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -8.237 6.791 -25.819 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -8.346 8.550 -26.066 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -6.774 7.797 -25.707 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.862 5.869 -23.557 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -6.384 6.838 -23.351 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -7.699 6.958 -22.159 1.00 0.00 H new ATOM 903 N CYS A 65 -9.483 10.712 -23.973 1.00 0.00 N ATOM 904 CA CYS A 65 -10.257 11.751 -24.643 1.00 0.00 C ATOM 905 C CYS A 65 -10.714 12.815 -23.649 1.00 0.00 C ATOM 906 O CYS A 65 -11.018 13.945 -24.030 1.00 0.00 O ATOM 907 CB CYS A 65 -11.470 11.139 -25.346 1.00 0.00 C ATOM 908 SG CYS A 65 -12.444 10.010 -24.300 1.00 0.00 S ATOM 0 H CYS A 65 -9.977 10.240 -23.216 1.00 0.00 H new ATOM 0 HA CYS A 65 -9.616 12.225 -25.386 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.118 11.943 -25.696 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.130 10.597 -26.228 1.00 0.00 H new ATOM 0 HG CYS A 65 -11.647 9.359 -23.505 1.00 0.00 H new ATOM 913 N ARG A 66 -10.759 12.444 -22.373 1.00 0.00 N ATOM 914 CA ARG A 66 -11.180 13.365 -21.324 1.00 0.00 C ATOM 915 C ARG A 66 -12.635 13.780 -21.517 1.00 0.00 C ATOM 916 O ARG A 66 -12.948 14.970 -21.587 1.00 0.00 O ATOM 917 CB ARG A 66 -10.282 14.604 -21.314 1.00 0.00 C ATOM 918 CG ARG A 66 -9.023 14.437 -20.479 1.00 0.00 C ATOM 919 CD ARG A 66 -7.875 13.881 -21.306 1.00 0.00 C ATOM 920 NE ARG A 66 -7.259 14.906 -22.145 1.00 0.00 N ATOM 921 CZ ARG A 66 -6.054 14.782 -22.690 1.00 0.00 C ATOM 922 NH1 ARG A 66 -5.340 13.684 -22.486 1.00 0.00 N ATOM 923 NH2 ARG A 66 -5.561 15.758 -23.442 1.00 0.00 N ATOM 0 H ARG A 66 -10.509 11.512 -22.041 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.091 12.852 -20.367 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -9.999 14.845 -22.339 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -10.851 15.452 -20.932 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -8.735 15.400 -20.056 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -9.226 13.769 -19.642 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.123 13.455 -20.642 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -8.241 13.069 -21.935 1.00 0.00 H new ATOM 0 HE ARG A 66 -7.783 15.763 -22.322 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -5.716 12.931 -21.909 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.415 13.592 -22.906 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -6.107 16.604 -23.602 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.636 15.662 -23.860 1.00 0.00 H new ATOM 937 N ILE A 67 -13.520 12.793 -21.602 1.00 0.00 N ATOM 938 CA ILE A 67 -14.942 13.056 -21.786 1.00 0.00 C ATOM 939 C ILE A 67 -15.553 13.675 -20.534 1.00 0.00 C ATOM 940 O ILE A 67 -15.006 13.553 -19.438 1.00 0.00 O ATOM 941 CB ILE A 67 -15.712 11.769 -22.137 1.00 0.00 C ATOM 942 CG1 ILE A 67 -15.597 11.471 -23.633 1.00 0.00 C ATOM 943 CG2 ILE A 67 -17.172 11.897 -21.728 1.00 0.00 C ATOM 944 CD1 ILE A 67 -16.175 12.558 -24.512 1.00 0.00 C ATOM 0 H ILE A 67 -13.278 11.804 -21.546 1.00 0.00 H new ATOM 0 HA ILE A 67 -15.028 13.759 -22.615 1.00 0.00 H new ATOM 0 HB ILE A 67 -15.271 10.938 -21.586 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -14.547 11.330 -23.887 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -16.106 10.532 -23.848 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -17.703 10.980 -21.983 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -17.235 12.067 -20.653 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -17.625 12.737 -22.255 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -16.059 12.279 -25.559 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -17.234 12.684 -24.286 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -15.650 13.495 -24.325 1.00 0.00 H new ATOM 956 N SER A 68 -16.692 14.340 -20.704 1.00 0.00 N ATOM 957 CA SER A 68 -17.377 14.981 -19.588 1.00 0.00 C ATOM 958 C SER A 68 -18.236 13.975 -18.828 1.00 0.00 C ATOM 959 O SER A 68 -19.429 13.830 -19.099 1.00 0.00 O ATOM 960 CB SER A 68 -18.247 16.135 -20.090 1.00 0.00 C ATOM 961 OG SER A 68 -17.454 17.255 -20.442 1.00 0.00 O ATOM 0 H SER A 68 -17.159 14.449 -21.604 1.00 0.00 H new ATOM 0 HA SER A 68 -16.621 15.375 -18.908 1.00 0.00 H new ATOM 0 HB2 SER A 68 -18.826 15.809 -20.954 1.00 0.00 H new ATOM 0 HB3 SER A 68 -18.961 16.419 -19.317 1.00 0.00 H new ATOM 0 HG SER A 68 -18.033 17.978 -20.761 1.00 0.00 H new ATOM 967 N TYR A 69 -17.622 13.281 -17.876 1.00 0.00 N ATOM 968 CA TYR A 69 -18.328 12.286 -17.078 1.00 0.00 C ATOM 969 C TYR A 69 -17.684 12.133 -15.704 1.00 0.00 C ATOM 970 O TYR A 69 -16.523 12.492 -15.508 1.00 0.00 O ATOM 971 CB TYR A 69 -18.342 10.938 -17.801 1.00 0.00 C ATOM 972 CG TYR A 69 -17.054 10.159 -17.654 1.00 0.00 C ATOM 973 CD1 TYR A 69 -16.867 9.283 -16.592 1.00 0.00 C ATOM 974 CD2 TYR A 69 -16.025 10.300 -18.577 1.00 0.00 C ATOM 975 CE1 TYR A 69 -15.692 8.570 -16.453 1.00 0.00 C ATOM 976 CE2 TYR A 69 -14.848 9.589 -18.447 1.00 0.00 C ATOM 977 CZ TYR A 69 -14.686 8.726 -17.383 1.00 0.00 C ATOM 978 OH TYR A 69 -13.513 8.018 -17.250 1.00 0.00 O ATOM 0 H TYR A 69 -16.636 13.389 -17.638 1.00 0.00 H new ATOM 0 HA TYR A 69 -19.354 12.628 -16.942 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -19.166 10.337 -17.416 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -18.537 11.105 -18.860 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -17.654 9.157 -15.863 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -16.148 10.977 -19.410 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -15.562 7.894 -15.621 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -14.059 9.708 -19.174 1.00 0.00 H new ATOM 0 HH TYR A 69 -12.910 8.243 -17.989 1.00 0.00 H new ATOM 988 N GLN A 70 -18.446 11.596 -14.757 1.00 0.00 N ATOM 989 CA GLN A 70 -17.950 11.394 -13.400 1.00 0.00 C ATOM 990 C GLN A 70 -17.981 9.917 -13.023 1.00 0.00 C ATOM 991 O GLN A 70 -18.836 9.154 -13.475 1.00 0.00 O ATOM 992 CB GLN A 70 -18.782 12.205 -12.405 1.00 0.00 C ATOM 993 CG GLN A 70 -18.305 13.639 -12.239 1.00 0.00 C ATOM 994 CD GLN A 70 -16.806 13.736 -12.038 1.00 0.00 C ATOM 995 OE1 GLN A 70 -16.314 13.675 -10.910 1.00 0.00 O ATOM 996 NE2 GLN A 70 -16.070 13.887 -13.132 1.00 0.00 N ATOM 0 H GLN A 70 -19.409 11.293 -14.904 1.00 0.00 H new ATOM 0 HA GLN A 70 -16.916 11.737 -13.363 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -19.821 12.212 -12.734 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -18.758 11.709 -11.435 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -18.588 14.216 -13.119 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -18.812 14.090 -11.386 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -16.519 13.933 -14.047 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -15.055 13.957 -13.058 1.00 0.00 H new ATOM 1005 N PRO A 71 -17.028 9.502 -12.176 1.00 0.00 N ATOM 1006 CA PRO A 71 -16.925 8.112 -11.720 1.00 0.00 C ATOM 1007 C PRO A 71 -18.064 7.724 -10.783 1.00 0.00 C ATOM 1008 O PRO A 71 -18.102 6.608 -10.267 1.00 0.00 O ATOM 1009 CB PRO A 71 -15.588 8.081 -10.976 1.00 0.00 C ATOM 1010 CG PRO A 71 -15.367 9.487 -10.534 1.00 0.00 C ATOM 1011 CD PRO A 71 -15.977 10.356 -11.598 1.00 0.00 C ATOM 0 HA PRO A 71 -16.984 7.406 -12.548 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -15.624 7.400 -10.126 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -14.782 7.739 -11.625 1.00 0.00 H new ATOM 0 HG2 PRO A 71 -15.834 9.670 -9.566 1.00 0.00 H new ATOM 0 HG3 PRO A 71 -14.304 9.698 -10.420 1.00 0.00 H new ATOM 0 HD2 PRO A 71 -16.390 11.274 -11.179 1.00 0.00 H new ATOM 0 HD3 PRO A 71 -15.242 10.650 -12.347 1.00 0.00 H new ATOM 1019 N GLU A 72 -18.991 8.653 -10.568 1.00 0.00 N ATOM 1020 CA GLU A 72 -20.130 8.407 -9.693 1.00 0.00 C ATOM 1021 C GLU A 72 -21.247 7.686 -10.443 1.00 0.00 C ATOM 1022 O GLU A 72 -21.968 6.871 -9.869 1.00 0.00 O ATOM 1023 CB GLU A 72 -20.655 9.724 -9.119 1.00 0.00 C ATOM 1024 CG GLU A 72 -21.654 9.541 -7.988 1.00 0.00 C ATOM 1025 CD GLU A 72 -22.981 8.985 -8.466 1.00 0.00 C ATOM 1026 OE1 GLU A 72 -23.374 9.292 -9.611 1.00 0.00 O ATOM 1027 OE2 GLU A 72 -23.627 8.243 -7.697 1.00 0.00 O ATOM 0 H GLU A 72 -18.975 9.582 -10.988 1.00 0.00 H new ATOM 0 HA GLU A 72 -19.795 7.770 -8.874 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -19.813 10.314 -8.757 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -21.125 10.297 -9.918 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -21.231 8.870 -7.240 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -21.822 10.500 -7.498 1.00 0.00 H new ATOM 1034 N ASN A 73 -21.382 7.993 -11.729 1.00 0.00 N ATOM 1035 CA ASN A 73 -22.410 7.375 -12.558 1.00 0.00 C ATOM 1036 C ASN A 73 -21.791 6.409 -13.564 1.00 0.00 C ATOM 1037 O ASN A 73 -21.855 6.631 -14.773 1.00 0.00 O ATOM 1038 CB ASN A 73 -23.214 8.449 -13.294 1.00 0.00 C ATOM 1039 CG ASN A 73 -24.211 9.147 -12.389 1.00 0.00 C ATOM 1040 OD1 ASN A 73 -23.871 10.356 -11.957 1.00 0.00 O flip ATOM 1041 ND2 ASN A 73 -25.273 8.606 -12.083 1.00 0.00 N flip ATOM 0 H ASN A 73 -20.793 8.666 -12.219 1.00 0.00 H new ATOM 0 HA ASN A 73 -23.078 6.813 -11.906 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -22.530 9.187 -13.714 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -23.744 7.993 -14.130 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -25.492 7.676 -12.439 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -25.934 9.088 -11.474 1.00 0.00 H new ATOM 1048 N ILE A 74 -21.193 5.337 -13.055 1.00 0.00 N ATOM 1049 CA ILE A 74 -20.564 4.337 -13.908 1.00 0.00 C ATOM 1050 C ILE A 74 -20.760 2.933 -13.345 1.00 0.00 C ATOM 1051 O ILE A 74 -20.775 2.737 -12.130 1.00 0.00 O ATOM 1052 CB ILE A 74 -19.057 4.606 -14.074 1.00 0.00 C ATOM 1053 CG1 ILE A 74 -18.818 6.062 -14.478 1.00 0.00 C ATOM 1054 CG2 ILE A 74 -18.461 3.660 -15.106 1.00 0.00 C ATOM 1055 CD1 ILE A 74 -17.438 6.314 -15.042 1.00 0.00 C ATOM 0 H ILE A 74 -21.131 5.139 -12.056 1.00 0.00 H new ATOM 0 HA ILE A 74 -21.046 4.406 -14.883 1.00 0.00 H new ATOM 0 HB ILE A 74 -18.564 4.428 -13.118 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -19.563 6.352 -15.219 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -18.968 6.701 -13.608 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -17.395 3.862 -15.212 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -18.604 2.630 -14.781 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -18.956 3.809 -16.065 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -17.340 7.367 -15.307 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -16.687 6.056 -14.295 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -17.291 5.701 -15.931 1.00 0.00 H new ATOM 1067 N ARG A 75 -20.907 1.959 -14.237 1.00 0.00 N ATOM 1068 CA ARG A 75 -21.101 0.572 -13.830 1.00 0.00 C ATOM 1069 C ARG A 75 -20.342 -0.377 -14.752 1.00 0.00 C ATOM 1070 O ARG A 75 -20.272 -0.179 -15.965 1.00 0.00 O ATOM 1071 CB ARG A 75 -22.590 0.221 -13.832 1.00 0.00 C ATOM 1072 CG ARG A 75 -23.178 0.075 -15.226 1.00 0.00 C ATOM 1073 CD ARG A 75 -24.664 -0.247 -15.172 1.00 0.00 C ATOM 1074 NE ARG A 75 -25.221 -0.482 -16.502 1.00 0.00 N ATOM 1075 CZ ARG A 75 -26.315 -1.202 -16.723 1.00 0.00 C ATOM 1076 NH1 ARG A 75 -26.965 -1.755 -15.709 1.00 0.00 N ATOM 1077 NH2 ARG A 75 -26.761 -1.371 -17.962 1.00 0.00 N ATOM 0 H ARG A 75 -20.895 2.104 -15.247 1.00 0.00 H new ATOM 0 HA ARG A 75 -20.709 0.458 -12.819 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -22.736 -0.711 -13.286 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -23.138 0.995 -13.295 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -23.024 0.998 -15.786 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -22.653 -0.715 -15.763 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -24.822 -1.129 -14.552 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -25.196 0.576 -14.696 1.00 0.00 H new ATOM 0 HE ARG A 75 -24.744 -0.071 -17.304 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -26.625 -1.628 -14.756 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -27.805 -2.307 -15.882 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -26.263 -0.948 -18.745 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -27.601 -1.924 -18.131 1.00 0.00 H new