USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 46 CYS SG : rot -168:sc= 0.56 USER MOD Set 1.2: A 48 ASN :FLIP amide:sc= 0.0512 F(o=-6,f=-5.4) USER MOD Set 1.3: A 49 CYS SG : rot -38:sc= -1.3 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -4.81! C(o=-5.4!,f=-8.2!) USER MOD Set 1.5: A 65 CYS SG : rot 82:sc= 0.0947 USER MOD Set 2.1: A 20 CYS SG : rot -173:sc= 0.411 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= -2.09 USER MOD Set 2.3: A 35 HIS :FLIP no HD1:sc= -0.955 F(o=-3.9,f=-3) USER MOD Set 2.4: A 39 CYS SG : rot 100:sc= -0.336 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.193 X(o=-0.19,f=0.034) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 165:sc= -0.0373 USER MOD Single : A 43 THR OG1 : rot -150:sc= -0.48 USER MOD Single : A 52 ASN : amide:sc= -0.0357 X(o=-0.036,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.265 -10.086 4.067 1.00 0.00 N ATOM 211 CA LEU A 17 -17.471 -8.873 4.234 1.00 0.00 C ATOM 212 C LEU A 17 -16.164 -8.967 3.454 1.00 0.00 C ATOM 213 O LEU A 17 -15.705 -10.059 3.120 1.00 0.00 O ATOM 214 CB LEU A 17 -17.178 -8.632 5.716 1.00 0.00 C ATOM 215 CG LEU A 17 -18.397 -8.439 6.619 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.099 -8.925 8.029 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.823 -6.978 6.635 1.00 0.00 C ATOM 0 HA LEU A 17 -18.047 -8.034 3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.601 -9.476 6.094 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.544 -7.749 5.802 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.219 -9.032 6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.978 -8.780 8.657 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -17.843 -9.984 8.002 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.262 -8.360 8.439 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.692 -6.859 7.283 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.004 -6.364 7.010 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.079 -6.662 5.623 1.00 0.00 H new ATOM 229 N ALA A 18 -15.568 -7.814 3.168 1.00 0.00 N ATOM 230 CA ALA A 18 -14.311 -7.766 2.432 1.00 0.00 C ATOM 231 C ALA A 18 -13.200 -7.157 3.280 1.00 0.00 C ATOM 232 O ALA A 18 -13.406 -6.153 3.963 1.00 0.00 O ATOM 233 CB ALA A 18 -14.485 -6.978 1.142 1.00 0.00 C ATOM 0 H ALA A 18 -15.936 -6.901 3.435 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.024 -8.788 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.538 -6.950 0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.242 -7.458 0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.799 -5.961 1.376 1.00 0.00 H new ATOM 239 N VAL A 19 -12.022 -7.770 3.233 1.00 0.00 N ATOM 240 CA VAL A 19 -10.878 -7.288 3.997 1.00 0.00 C ATOM 241 C VAL A 19 -9.815 -6.692 3.080 1.00 0.00 C ATOM 242 O VAL A 19 -9.638 -7.138 1.946 1.00 0.00 O ATOM 243 CB VAL A 19 -10.245 -8.416 4.833 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.031 -7.902 5.593 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.269 -9.011 5.787 1.00 0.00 C ATOM 0 H VAL A 19 -11.835 -8.602 2.673 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.250 -6.514 4.668 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.913 -9.203 4.156 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.598 -8.713 6.178 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.290 -7.528 4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.334 -7.095 6.261 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.804 -9.806 6.370 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.634 -8.235 6.459 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.104 -9.419 5.217 1.00 0.00 H new ATOM 255 N CYS A 20 -9.111 -5.682 3.578 1.00 0.00 N ATOM 256 CA CYS A 20 -8.065 -5.024 2.804 1.00 0.00 C ATOM 257 C CYS A 20 -6.797 -5.873 2.770 1.00 0.00 C ATOM 258 O CYS A 20 -6.612 -6.762 3.601 1.00 0.00 O ATOM 259 CB CYS A 20 -7.754 -3.647 3.394 1.00 0.00 C ATOM 260 SG CYS A 20 -6.717 -2.597 2.327 1.00 0.00 S ATOM 0 H CYS A 20 -9.246 -5.301 4.514 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.427 -4.901 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.692 -3.129 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.253 -3.779 4.353 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.383 -1.519 2.972 1.00 0.00 H new ATOM 265 N GLN A 21 -5.928 -5.591 1.805 1.00 0.00 N ATOM 266 CA GLN A 21 -4.679 -6.329 1.663 1.00 0.00 C ATOM 267 C GLN A 21 -3.513 -5.544 2.255 1.00 0.00 C ATOM 268 O GLN A 21 -2.465 -6.110 2.568 1.00 0.00 O ATOM 269 CB GLN A 21 -4.407 -6.634 0.189 1.00 0.00 C ATOM 270 CG GLN A 21 -5.482 -7.488 -0.463 1.00 0.00 C ATOM 271 CD GLN A 21 -5.129 -7.887 -1.882 1.00 0.00 C ATOM 272 OE1 GLN A 21 -4.163 -8.614 -2.113 1.00 0.00 O ATOM 273 NE2 GLN A 21 -5.913 -7.413 -2.844 1.00 0.00 N ATOM 0 H GLN A 21 -6.066 -4.857 1.110 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.777 -7.267 2.209 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.319 -5.695 -0.358 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.447 -7.144 0.103 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.639 -8.386 0.134 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.424 -6.939 -0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.704 -6.813 -2.608 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -5.724 -7.649 -3.818 1.00 0.00 H new ATOM 282 N HIS A 22 -3.702 -4.236 2.406 1.00 0.00 N ATOM 283 CA HIS A 22 -2.665 -3.373 2.961 1.00 0.00 C ATOM 284 C HIS A 22 -2.842 -3.212 4.468 1.00 0.00 C ATOM 285 O HIS A 22 -1.955 -3.559 5.249 1.00 0.00 O ATOM 286 CB HIS A 22 -2.695 -2.004 2.283 1.00 0.00 C ATOM 287 CG HIS A 22 -2.868 -2.075 0.797 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.809 -2.175 -0.081 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.986 -2.062 0.034 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.268 -2.218 -1.318 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.587 -2.152 -1.276 1.00 0.00 N ATOM 0 H HIS A 22 -4.563 -3.751 2.152 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.698 -3.841 2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.508 -1.415 2.707 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.768 -1.476 2.508 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.003 -1.994 0.390 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.667 -2.294 -2.212 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.208 -2.166 -2.085 1.00 0.00 H new ATOM 299 N CYS A 23 -3.992 -2.681 4.870 1.00 0.00 N ATOM 300 CA CYS A 23 -4.286 -2.472 6.283 1.00 0.00 C ATOM 301 C CYS A 23 -4.830 -3.747 6.920 1.00 0.00 C ATOM 302 O CYS A 23 -4.643 -3.986 8.113 1.00 0.00 O ATOM 303 CB CYS A 23 -5.293 -1.333 6.453 1.00 0.00 C ATOM 304 SG CYS A 23 -6.994 -1.767 5.966 1.00 0.00 S ATOM 0 H CYS A 23 -4.736 -2.387 4.237 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.357 -2.204 6.786 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.295 -1.016 7.496 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.963 -0.479 5.861 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.772 -0.741 6.147 1.00 0.00 H new ATOM 309 N ASP A 24 -5.505 -4.562 6.116 1.00 0.00 N ATOM 310 CA ASP A 24 -6.076 -5.813 6.600 1.00 0.00 C ATOM 311 C ASP A 24 -7.180 -5.549 7.619 1.00 0.00 C ATOM 312 O ASP A 24 -7.239 -6.192 8.668 1.00 0.00 O ATOM 313 CB ASP A 24 -4.988 -6.688 7.224 1.00 0.00 C ATOM 314 CG ASP A 24 -3.843 -6.959 6.268 1.00 0.00 C ATOM 315 OD1 ASP A 24 -4.051 -7.711 5.293 1.00 0.00 O ATOM 316 OD2 ASP A 24 -2.739 -6.420 6.494 1.00 0.00 O ATOM 0 H ASP A 24 -5.670 -4.378 5.126 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.510 -6.338 5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.602 -6.200 8.119 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.425 -7.635 7.541 1.00 0.00 H new ATOM 321 N LEU A 25 -8.052 -4.597 7.305 1.00 0.00 N ATOM 322 CA LEU A 25 -9.155 -4.246 8.194 1.00 0.00 C ATOM 323 C LEU A 25 -10.489 -4.701 7.612 1.00 0.00 C ATOM 324 O LEU A 25 -10.665 -4.740 6.395 1.00 0.00 O ATOM 325 CB LEU A 25 -9.179 -2.736 8.435 1.00 0.00 C ATOM 326 CG LEU A 25 -9.862 -2.274 9.723 1.00 0.00 C ATOM 327 CD1 LEU A 25 -8.953 -2.504 10.921 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.253 -0.806 9.623 1.00 0.00 C ATOM 0 H LEU A 25 -8.017 -4.054 6.442 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.001 -4.757 9.144 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.151 -2.373 8.442 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.680 -2.261 7.591 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.769 -2.863 9.862 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.455 -2.169 11.829 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.723 -3.566 11.004 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.029 -1.942 10.790 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.738 -0.495 10.548 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.360 -0.202 9.460 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.941 -0.669 8.789 1.00 0.00 H new ATOM 340 N GLU A 26 -11.426 -5.043 8.491 1.00 0.00 N ATOM 341 CA GLU A 26 -12.745 -5.494 8.064 1.00 0.00 C ATOM 342 C GLU A 26 -13.614 -4.313 7.641 1.00 0.00 C ATOM 343 O GLU A 26 -13.792 -3.357 8.397 1.00 0.00 O ATOM 344 CB GLU A 26 -13.433 -6.270 9.189 1.00 0.00 C ATOM 345 CG GLU A 26 -14.588 -7.136 8.714 1.00 0.00 C ATOM 346 CD GLU A 26 -14.911 -8.259 9.680 1.00 0.00 C ATOM 347 OE1 GLU A 26 -14.139 -9.240 9.728 1.00 0.00 O ATOM 348 OE2 GLU A 26 -15.934 -8.158 10.388 1.00 0.00 O ATOM 0 H GLU A 26 -11.296 -5.016 9.502 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.614 -6.153 7.205 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.697 -6.902 9.686 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.802 -5.564 9.933 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.472 -6.513 8.578 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.343 -7.559 7.740 1.00 0.00 H new ATOM 355 N LEU A 27 -14.152 -4.385 6.429 1.00 0.00 N ATOM 356 CA LEU A 27 -15.002 -3.322 5.904 1.00 0.00 C ATOM 357 C LEU A 27 -16.092 -3.892 5.002 1.00 0.00 C ATOM 358 O LEU A 27 -16.080 -5.077 4.669 1.00 0.00 O ATOM 359 CB LEU A 27 -14.161 -2.306 5.129 1.00 0.00 C ATOM 360 CG LEU A 27 -13.556 -1.168 5.952 1.00 0.00 C ATOM 361 CD1 LEU A 27 -12.174 -1.552 6.458 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.489 0.109 5.127 1.00 0.00 C ATOM 0 H LEU A 27 -14.015 -5.169 5.791 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.479 -2.822 6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.350 -2.839 4.632 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.783 -1.871 4.347 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.198 -0.986 6.814 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.759 -0.730 7.042 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.250 -2.440 7.085 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.521 -1.761 5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.056 0.908 5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.869 -0.059 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.494 0.394 4.815 1.00 0.00 H new ATOM 374 N SER A 28 -17.032 -3.039 4.607 1.00 0.00 N ATOM 375 CA SER A 28 -18.130 -3.458 3.744 1.00 0.00 C ATOM 376 C SER A 28 -17.681 -3.528 2.288 1.00 0.00 C ATOM 377 O SER A 28 -17.225 -2.536 1.719 1.00 0.00 O ATOM 378 CB SER A 28 -19.309 -2.492 3.879 1.00 0.00 C ATOM 379 OG SER A 28 -20.124 -2.834 4.987 1.00 0.00 O ATOM 0 H SER A 28 -17.055 -2.054 4.871 1.00 0.00 H new ATOM 0 HA SER A 28 -18.446 -4.453 4.057 1.00 0.00 H new ATOM 0 HB2 SER A 28 -18.938 -1.474 3.997 1.00 0.00 H new ATOM 0 HB3 SER A 28 -19.904 -2.510 2.966 1.00 0.00 H new ATOM 0 HG SER A 28 -20.869 -2.201 5.053 1.00 0.00 H new ATOM 385 N ILE A 29 -17.812 -4.708 1.692 1.00 0.00 N ATOM 386 CA ILE A 29 -17.421 -4.909 0.302 1.00 0.00 C ATOM 387 C ILE A 29 -17.806 -3.709 -0.557 1.00 0.00 C ATOM 388 O ILE A 29 -17.116 -3.374 -1.521 1.00 0.00 O ATOM 389 CB ILE A 29 -18.068 -6.176 -0.288 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.622 -6.375 -1.738 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.584 -6.086 -0.202 1.00 0.00 C ATOM 392 CD1 ILE A 29 -17.773 -7.799 -2.226 1.00 0.00 C ATOM 0 H ILE A 29 -18.186 -5.539 2.150 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.337 -5.027 0.294 1.00 0.00 H new ATOM 0 HB ILE A 29 -17.741 -7.038 0.294 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.203 -5.715 -2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.578 -6.076 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.027 -6.989 -0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -19.884 -5.987 0.841 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -19.929 -5.217 -0.763 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -17.438 -7.866 -3.261 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -17.170 -8.462 -1.606 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -18.820 -8.096 -2.163 1.00 0.00 H new ATOM 404 N LEU A 30 -18.910 -3.063 -0.199 1.00 0.00 N ATOM 405 CA LEU A 30 -19.387 -1.897 -0.936 1.00 0.00 C ATOM 406 C LEU A 30 -18.412 -0.732 -0.801 1.00 0.00 C ATOM 407 O LEU A 30 -18.124 -0.033 -1.773 1.00 0.00 O ATOM 408 CB LEU A 30 -20.770 -1.481 -0.431 1.00 0.00 C ATOM 409 CG LEU A 30 -21.960 -2.200 -1.067 1.00 0.00 C ATOM 410 CD1 LEU A 30 -22.044 -1.883 -2.552 1.00 0.00 C ATOM 411 CD2 LEU A 30 -21.857 -3.702 -0.845 1.00 0.00 C ATOM 0 H LEU A 30 -19.492 -3.326 0.596 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.458 -2.167 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.806 -1.644 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.888 -0.410 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 30 -22.873 -1.844 -0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.897 -2.404 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -22.166 -0.809 -2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -21.129 -2.209 -3.046 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -22.712 -4.197 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -20.937 -4.074 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.848 -3.912 0.225 1.00 0.00 H new ATOM 423 N LYS A 31 -17.905 -0.529 0.410 1.00 0.00 N ATOM 424 CA LYS A 31 -16.959 0.549 0.674 1.00 0.00 C ATOM 425 C LYS A 31 -15.547 0.147 0.259 1.00 0.00 C ATOM 426 O LYS A 31 -14.813 0.940 -0.333 1.00 0.00 O ATOM 427 CB LYS A 31 -16.979 0.922 2.158 1.00 0.00 C ATOM 428 CG LYS A 31 -18.254 1.625 2.590 1.00 0.00 C ATOM 429 CD LYS A 31 -18.324 3.041 2.042 1.00 0.00 C ATOM 430 CE LYS A 31 -17.602 4.026 2.947 1.00 0.00 C ATOM 431 NZ LYS A 31 -18.480 4.517 4.046 1.00 0.00 N ATOM 0 H LYS A 31 -18.134 -1.098 1.225 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.260 1.415 0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.853 0.018 2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.127 1.567 2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -19.118 1.057 2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.304 1.652 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.882 3.069 1.046 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.367 3.340 1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.720 3.548 3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.252 4.873 2.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.951 5.186 4.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.309 4.996 3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.794 3.712 4.625 1.00 0.00 H new ATOM 445 N LEU A 32 -15.172 -1.088 0.573 1.00 0.00 N ATOM 446 CA LEU A 32 -13.848 -1.596 0.231 1.00 0.00 C ATOM 447 C LEU A 32 -13.402 -1.080 -1.133 1.00 0.00 C ATOM 448 O LEU A 32 -12.399 -0.375 -1.245 1.00 0.00 O ATOM 449 CB LEU A 32 -13.850 -3.126 0.235 1.00 0.00 C ATOM 450 CG LEU A 32 -12.592 -3.800 -0.314 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.567 -3.998 0.791 1.00 0.00 C ATOM 452 CD2 LEU A 32 -12.942 -5.130 -0.965 1.00 0.00 C ATOM 0 H LEU A 32 -15.766 -1.756 1.064 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.144 -1.238 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.003 -3.467 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.705 -3.470 -0.346 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.156 -3.150 -1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.679 -4.479 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.294 -3.030 1.212 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.992 -4.627 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.035 -5.596 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.402 -5.787 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.640 -4.961 -1.785 1.00 0.00 H new ATOM 464 N LYS A 33 -14.155 -1.433 -2.169 1.00 0.00 N ATOM 465 CA LYS A 33 -13.841 -1.004 -3.526 1.00 0.00 C ATOM 466 C LYS A 33 -13.249 0.402 -3.529 1.00 0.00 C ATOM 467 O LYS A 33 -12.320 0.691 -4.282 1.00 0.00 O ATOM 468 CB LYS A 33 -15.098 -1.041 -4.399 1.00 0.00 C ATOM 469 CG LYS A 33 -16.135 0.001 -4.016 1.00 0.00 C ATOM 470 CD LYS A 33 -15.943 1.292 -4.794 1.00 0.00 C ATOM 471 CE LYS A 33 -17.046 2.294 -4.492 1.00 0.00 C ATOM 472 NZ LYS A 33 -16.894 3.543 -5.289 1.00 0.00 N ATOM 0 H LYS A 33 -14.988 -2.016 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.101 -1.692 -3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -14.812 -0.891 -5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -15.548 -2.031 -4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -17.134 -0.393 -4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -16.069 0.206 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -14.976 1.728 -4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -15.929 1.076 -5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -18.015 1.843 -4.705 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -17.035 2.537 -3.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -17.665 4.200 -5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -15.980 3.987 -5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -16.930 3.314 -6.303 1.00 0.00 H new ATOM 486 N GLU A 34 -13.792 1.269 -2.681 1.00 0.00 N ATOM 487 CA GLU A 34 -13.315 2.644 -2.586 1.00 0.00 C ATOM 488 C GLU A 34 -12.164 2.754 -1.590 1.00 0.00 C ATOM 489 O GLU A 34 -11.110 3.309 -1.901 1.00 0.00 O ATOM 490 CB GLU A 34 -14.456 3.575 -2.169 1.00 0.00 C ATOM 491 CG GLU A 34 -14.037 5.030 -2.040 1.00 0.00 C ATOM 492 CD GLU A 34 -15.207 5.950 -1.750 1.00 0.00 C ATOM 493 OE1 GLU A 34 -15.800 5.829 -0.657 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.530 6.791 -2.615 1.00 0.00 O ATOM 0 H GLU A 34 -14.562 1.044 -2.050 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.951 2.944 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.260 3.501 -2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.860 3.236 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.300 5.123 -1.242 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.550 5.347 -2.962 1.00 0.00 H new ATOM 501 N HIS A 35 -12.375 2.221 -0.391 1.00 0.00 N ATOM 502 CA HIS A 35 -11.356 2.259 0.652 1.00 0.00 C ATOM 503 C HIS A 35 -10.031 1.704 0.137 1.00 0.00 C ATOM 504 O HIS A 35 -9.022 2.408 0.111 1.00 0.00 O ATOM 505 CB HIS A 35 -11.815 1.461 1.873 1.00 0.00 C ATOM 506 CG HIS A 35 -10.687 0.961 2.721 1.00 0.00 C ATOM 507 ND1 HIS A 35 -9.838 -0.077 2.542 1.00 0.00 N flip ATOM 508 CD2 HIS A 35 -10.327 1.547 3.917 1.00 0.00 C flip ATOM 509 CE1 HIS A 35 -8.988 -0.099 3.621 1.00 0.00 C flip ATOM 510 NE2 HIS A 35 -9.304 0.891 4.435 1.00 0.00 N flip ATOM 0 H HIS A 35 -13.242 1.758 -0.118 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.207 3.299 0.942 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.466 2.088 2.482 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.411 0.612 1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.806 2.407 4.360 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.191 -0.811 3.778 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.837 1.112 5.315 1.00 0.00 H new ATOM 518 N GLU A 36 -10.043 0.439 -0.270 1.00 0.00 N ATOM 519 CA GLU A 36 -8.841 -0.209 -0.783 1.00 0.00 C ATOM 520 C GLU A 36 -7.960 0.790 -1.528 1.00 0.00 C ATOM 521 O GLU A 36 -6.750 0.851 -1.309 1.00 0.00 O ATOM 522 CB GLU A 36 -9.215 -1.367 -1.710 1.00 0.00 C ATOM 523 CG GLU A 36 -8.198 -2.496 -1.715 1.00 0.00 C ATOM 524 CD GLU A 36 -8.502 -3.550 -2.761 1.00 0.00 C ATOM 525 OE1 GLU A 36 -8.276 -3.281 -3.960 1.00 0.00 O ATOM 526 OE2 GLU A 36 -8.966 -4.646 -2.382 1.00 0.00 O ATOM 0 H GLU A 36 -10.870 -0.157 -0.255 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.280 -0.600 0.066 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -10.184 -1.764 -1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.328 -0.987 -2.725 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.205 -2.085 -1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.174 -2.963 -0.730 1.00 0.00 H new ATOM 533 N ASP A 37 -8.576 1.569 -2.410 1.00 0.00 N ATOM 534 CA ASP A 37 -7.849 2.565 -3.189 1.00 0.00 C ATOM 535 C ASP A 37 -7.202 3.602 -2.276 1.00 0.00 C ATOM 536 O ASP A 37 -5.992 3.822 -2.329 1.00 0.00 O ATOM 537 CB ASP A 37 -8.789 3.255 -4.179 1.00 0.00 C ATOM 538 CG ASP A 37 -8.094 4.340 -4.977 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.002 4.069 -5.519 1.00 0.00 O ATOM 540 OD2 ASP A 37 -8.641 5.460 -5.060 1.00 0.00 O ATOM 0 H ASP A 37 -9.577 1.530 -2.604 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.062 2.053 -3.743 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.201 2.512 -4.863 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.629 3.689 -3.636 1.00 0.00 H new ATOM 545 N TYR A 38 -8.016 4.236 -1.439 1.00 0.00 N ATOM 546 CA TYR A 38 -7.524 5.253 -0.517 1.00 0.00 C ATOM 547 C TYR A 38 -6.396 4.701 0.349 1.00 0.00 C ATOM 548 O TYR A 38 -5.365 5.349 0.534 1.00 0.00 O ATOM 549 CB TYR A 38 -8.662 5.760 0.370 1.00 0.00 C ATOM 550 CG TYR A 38 -8.203 6.689 1.472 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.750 7.970 1.183 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.221 6.285 2.801 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.329 8.822 2.185 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.804 7.130 3.810 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.358 8.398 3.497 1.00 0.00 C ATOM 556 OH TYR A 38 -6.940 9.243 4.500 1.00 0.00 O ATOM 0 H TYR A 38 -9.020 4.064 -1.380 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.134 6.084 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.392 6.279 -0.251 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.173 4.906 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.727 8.306 0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.567 5.293 3.049 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.979 9.815 1.943 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.827 6.801 4.838 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.241 8.897 5.366 1.00 0.00 H new ATOM 566 N CYS A 39 -6.598 3.500 0.879 1.00 0.00 N ATOM 567 CA CYS A 39 -5.600 2.858 1.726 1.00 0.00 C ATOM 568 C CYS A 39 -4.196 3.072 1.168 1.00 0.00 C ATOM 569 O CYS A 39 -3.381 3.778 1.763 1.00 0.00 O ATOM 570 CB CYS A 39 -5.890 1.361 1.847 1.00 0.00 C ATOM 571 SG CYS A 39 -5.364 0.628 3.430 1.00 0.00 S ATOM 0 H CYS A 39 -7.445 2.951 0.737 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.652 3.312 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.960 1.198 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.390 0.838 1.032 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.392 0.514 4.218 1.00 0.00 H new ATOM 576 N GLY A 40 -3.919 2.458 0.022 1.00 0.00 N ATOM 577 CA GLY A 40 -2.614 2.593 -0.596 1.00 0.00 C ATOM 578 C GLY A 40 -2.106 4.021 -0.573 1.00 0.00 C ATOM 579 O GLY A 40 -0.959 4.274 -0.208 1.00 0.00 O ATOM 0 H GLY A 40 -4.576 1.869 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.902 1.949 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.667 2.246 -1.628 1.00 0.00 H new ATOM 583 N ALA A 41 -2.964 4.958 -0.965 1.00 0.00 N ATOM 584 CA ALA A 41 -2.596 6.369 -0.987 1.00 0.00 C ATOM 585 C ALA A 41 -1.971 6.794 0.337 1.00 0.00 C ATOM 586 O ALA A 41 -1.023 7.579 0.363 1.00 0.00 O ATOM 587 CB ALA A 41 -3.814 7.227 -1.299 1.00 0.00 C ATOM 0 H ALA A 41 -3.918 4.766 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.853 6.514 -1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.525 8.278 -1.312 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.215 6.949 -2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.575 7.070 -0.535 1.00 0.00 H new ATOM 593 N ARG A 42 -2.509 6.272 1.434 1.00 0.00 N ATOM 594 CA ARG A 42 -2.005 6.600 2.763 1.00 0.00 C ATOM 595 C ARG A 42 -0.496 6.386 2.839 1.00 0.00 C ATOM 596 O ARG A 42 0.079 5.644 2.041 1.00 0.00 O ATOM 597 CB ARG A 42 -2.706 5.748 3.822 1.00 0.00 C ATOM 598 CG ARG A 42 -4.192 6.040 3.953 1.00 0.00 C ATOM 599 CD ARG A 42 -4.466 7.054 5.052 1.00 0.00 C ATOM 600 NE ARG A 42 -4.021 6.578 6.359 1.00 0.00 N ATOM 601 CZ ARG A 42 -3.730 7.383 7.375 1.00 0.00 C ATOM 602 NH1 ARG A 42 -3.837 8.697 7.235 1.00 0.00 N ATOM 603 NH2 ARG A 42 -3.332 6.874 8.534 1.00 0.00 N ATOM 0 H ARG A 42 -3.294 5.620 1.429 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.216 7.652 2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.572 4.695 3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.225 5.914 4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.575 6.417 3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.728 5.115 4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.960 7.990 4.816 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.534 7.269 5.089 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.929 5.572 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.143 9.092 6.346 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.613 9.313 8.016 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.249 5.864 8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.109 7.493 9.313 1.00 0.00 H new ATOM 617 N THR A 43 0.141 7.041 3.805 1.00 0.00 N ATOM 618 CA THR A 43 1.583 6.924 3.985 1.00 0.00 C ATOM 619 C THR A 43 1.929 6.556 5.424 1.00 0.00 C ATOM 620 O THR A 43 1.218 6.927 6.357 1.00 0.00 O ATOM 621 CB THR A 43 2.303 8.234 3.615 1.00 0.00 C ATOM 622 OG1 THR A 43 1.865 9.294 4.473 1.00 0.00 O ATOM 623 CG2 THR A 43 2.037 8.606 2.164 1.00 0.00 C ATOM 0 H THR A 43 -0.319 7.658 4.475 1.00 0.00 H new ATOM 0 HA THR A 43 1.922 6.131 3.318 1.00 0.00 H new ATOM 0 HB THR A 43 3.375 8.083 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.916 10.146 3.992 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.556 9.535 1.925 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.399 7.811 1.512 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.966 8.740 2.013 1.00 0.00 H new ATOM 631 N GLU A 44 3.026 5.826 5.595 1.00 0.00 N ATOM 632 CA GLU A 44 3.466 5.409 6.922 1.00 0.00 C ATOM 633 C GLU A 44 4.826 6.013 7.259 1.00 0.00 C ATOM 634 O GLU A 44 5.721 6.066 6.415 1.00 0.00 O ATOM 635 CB GLU A 44 3.539 3.882 7.002 1.00 0.00 C ATOM 636 CG GLU A 44 2.240 3.233 7.450 1.00 0.00 C ATOM 637 CD GLU A 44 1.675 3.866 8.707 1.00 0.00 C ATOM 638 OE1 GLU A 44 2.198 3.578 9.804 1.00 0.00 O ATOM 639 OE2 GLU A 44 0.709 4.650 8.593 1.00 0.00 O ATOM 0 H GLU A 44 3.626 5.511 4.833 1.00 0.00 H new ATOM 0 HA GLU A 44 2.738 5.770 7.649 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.814 3.488 6.023 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.333 3.600 7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.505 3.308 6.648 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.411 2.171 7.628 1.00 0.00 H new ATOM 646 N LEU A 45 4.974 6.467 8.499 1.00 0.00 N ATOM 647 CA LEU A 45 6.224 7.068 8.950 1.00 0.00 C ATOM 648 C LEU A 45 7.245 5.994 9.312 1.00 0.00 C ATOM 649 O LEU A 45 7.163 5.378 10.375 1.00 0.00 O ATOM 650 CB LEU A 45 5.971 7.975 10.155 1.00 0.00 C ATOM 651 CG LEU A 45 6.922 9.162 10.313 1.00 0.00 C ATOM 652 CD1 LEU A 45 6.523 10.010 11.511 1.00 0.00 C ATOM 653 CD2 LEU A 45 8.359 8.679 10.454 1.00 0.00 C ATOM 0 H LEU A 45 4.244 6.430 9.210 1.00 0.00 H new ATOM 0 HA LEU A 45 6.627 7.665 8.132 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.952 8.357 10.089 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.026 7.368 11.059 1.00 0.00 H new ATOM 0 HG LEU A 45 6.853 9.780 9.418 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.211 10.850 11.608 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.510 10.386 11.370 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.562 9.403 12.416 1.00 0.00 H new ATOM 0 HD21 LEU A 45 9.022 9.537 10.565 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.443 8.039 11.332 1.00 0.00 H new ATOM 0 HD23 LEU A 45 8.642 8.115 9.565 1.00 0.00 H new ATOM 665 N CYS A 46 8.208 5.777 8.423 1.00 0.00 N ATOM 666 CA CYS A 46 9.247 4.779 8.649 1.00 0.00 C ATOM 667 C CYS A 46 10.072 5.123 9.886 1.00 0.00 C ATOM 668 O CYS A 46 10.095 6.270 10.330 1.00 0.00 O ATOM 669 CB CYS A 46 10.160 4.677 7.426 1.00 0.00 C ATOM 670 SG CYS A 46 11.479 3.430 7.584 1.00 0.00 S ATOM 0 H CYS A 46 8.291 6.279 7.539 1.00 0.00 H new ATOM 0 HA CYS A 46 8.762 3.817 8.813 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.553 4.440 6.552 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.615 5.650 7.244 1.00 0.00 H new ATOM 0 HG CYS A 46 12.337 3.581 6.619 1.00 0.00 H new ATOM 675 N GLY A 47 10.748 4.120 10.438 1.00 0.00 N ATOM 676 CA GLY A 47 11.565 4.336 11.617 1.00 0.00 C ATOM 677 C GLY A 47 13.022 4.579 11.277 1.00 0.00 C ATOM 678 O GLY A 47 13.720 5.299 11.989 1.00 0.00 O ATOM 0 H GLY A 47 10.744 3.161 10.089 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.177 5.190 12.172 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.488 3.468 12.272 1.00 0.00 H new ATOM 682 N ASN A 48 13.482 3.975 10.186 1.00 0.00 N ATOM 683 CA ASN A 48 14.866 4.128 9.754 1.00 0.00 C ATOM 684 C ASN A 48 15.119 5.537 9.226 1.00 0.00 C ATOM 685 O ASN A 48 15.884 6.304 9.813 1.00 0.00 O ATOM 686 CB ASN A 48 15.201 3.099 8.673 1.00 0.00 C ATOM 687 CG ASN A 48 16.688 3.033 8.379 1.00 0.00 C ATOM 688 OD1 ASN A 48 17.487 2.820 9.417 1.00 0.00 O flip ATOM 689 ND2 ASN A 48 17.111 3.171 7.231 1.00 0.00 N flip ATOM 0 H ASN A 48 12.916 3.375 9.585 1.00 0.00 H new ATOM 0 HA ASN A 48 15.510 3.962 10.617 1.00 0.00 H new ATOM 0 HB2 ASN A 48 14.852 2.116 8.990 1.00 0.00 H new ATOM 0 HB3 ASN A 48 14.663 3.349 7.758 1.00 0.00 H new ATOM 0 HD21 ASN A 48 16.459 3.333 6.463 1.00 0.00 H new ATOM 0 HD22 ASN A 48 18.113 3.123 7.048 1.00 0.00 H new ATOM 696 N CYS A 49 14.471 5.872 8.116 1.00 0.00 N ATOM 697 CA CYS A 49 14.624 7.189 7.508 1.00 0.00 C ATOM 698 C CYS A 49 13.779 8.227 8.239 1.00 0.00 C ATOM 699 O CYS A 49 14.265 9.299 8.597 1.00 0.00 O ATOM 700 CB CYS A 49 14.228 7.140 6.031 1.00 0.00 C ATOM 701 SG CYS A 49 12.556 6.484 5.731 1.00 0.00 S ATOM 0 H CYS A 49 13.834 5.250 7.618 1.00 0.00 H new ATOM 0 HA CYS A 49 15.672 7.479 7.587 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.292 8.146 5.615 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.950 6.526 5.493 1.00 0.00 H new ATOM 0 HG CYS A 49 12.321 5.503 6.552 1.00 0.00 H new ATOM 706 N GLY A 50 12.508 7.900 8.458 1.00 0.00 N ATOM 707 CA GLY A 50 11.615 8.815 9.145 1.00 0.00 C ATOM 708 C GLY A 50 10.833 9.691 8.187 1.00 0.00 C ATOM 709 O GLY A 50 10.626 10.877 8.448 1.00 0.00 O ATOM 0 H GLY A 50 12.082 7.019 8.172 1.00 0.00 H new ATOM 0 HA2 GLY A 50 10.920 8.245 9.761 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.195 9.446 9.819 1.00 0.00 H new ATOM 713 N ARG A 51 10.399 9.108 7.075 1.00 0.00 N ATOM 714 CA ARG A 51 9.638 9.845 6.073 1.00 0.00 C ATOM 715 C ARG A 51 8.315 9.146 5.772 1.00 0.00 C ATOM 716 O ARG A 51 8.147 7.963 6.064 1.00 0.00 O ATOM 717 CB ARG A 51 10.454 9.992 4.787 1.00 0.00 C ATOM 718 CG ARG A 51 10.457 8.742 3.922 1.00 0.00 C ATOM 719 CD ARG A 51 11.750 8.615 3.131 1.00 0.00 C ATOM 720 NE ARG A 51 11.834 9.602 2.058 1.00 0.00 N ATOM 721 CZ ARG A 51 12.981 10.044 1.554 1.00 0.00 C ATOM 722 NH1 ARG A 51 14.134 9.589 2.024 1.00 0.00 N ATOM 723 NH2 ARG A 51 12.975 10.943 0.578 1.00 0.00 N ATOM 0 H ARG A 51 10.561 8.128 6.845 1.00 0.00 H new ATOM 0 HA ARG A 51 9.423 10.836 6.473 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.055 10.824 4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.482 10.247 5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.327 7.862 4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.611 8.771 3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 51 12.600 8.737 3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.819 7.613 2.708 1.00 0.00 H new ATOM 0 HE ARG A 51 10.964 9.972 1.674 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.142 8.898 2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 51 15.013 9.930 1.635 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.089 11.295 0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.856 11.282 0.191 1.00 0.00 H new ATOM 737 N ASN A 52 7.380 9.886 5.185 1.00 0.00 N ATOM 738 CA ASN A 52 6.073 9.338 4.845 1.00 0.00 C ATOM 739 C ASN A 52 6.077 8.755 3.435 1.00 0.00 C ATOM 740 O ASN A 52 6.258 9.477 2.454 1.00 0.00 O ATOM 741 CB ASN A 52 4.997 10.420 4.958 1.00 0.00 C ATOM 742 CG ASN A 52 4.746 10.837 6.394 1.00 0.00 C ATOM 743 OD1 ASN A 52 4.904 12.005 6.750 1.00 0.00 O ATOM 744 ND2 ASN A 52 4.351 9.881 7.228 1.00 0.00 N ATOM 0 H ASN A 52 7.504 10.867 4.935 1.00 0.00 H new ATOM 0 HA ASN A 52 5.849 8.537 5.550 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.299 11.291 4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.068 10.052 4.522 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.166 10.102 8.206 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.233 8.926 6.890 1.00 0.00 H new ATOM 751 N VAL A 53 5.877 7.444 3.341 1.00 0.00 N ATOM 752 CA VAL A 53 5.856 6.764 2.052 1.00 0.00 C ATOM 753 C VAL A 53 4.533 6.037 1.836 1.00 0.00 C ATOM 754 O VAL A 53 3.995 5.417 2.754 1.00 0.00 O ATOM 755 CB VAL A 53 7.011 5.752 1.932 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.970 5.052 0.582 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.349 6.445 2.142 1.00 0.00 C ATOM 0 H VAL A 53 5.727 6.832 4.143 1.00 0.00 H new ATOM 0 HA VAL A 53 5.975 7.532 1.287 1.00 0.00 H new ATOM 0 HB VAL A 53 6.892 4.997 2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.793 4.341 0.516 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.023 4.522 0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 53 7.064 5.791 -0.214 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.154 5.716 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.479 7.222 1.388 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.374 6.895 3.135 1.00 0.00 H new ATOM 767 N LEU A 54 4.013 6.117 0.616 1.00 0.00 N ATOM 768 CA LEU A 54 2.753 5.465 0.277 1.00 0.00 C ATOM 769 C LEU A 54 2.780 3.991 0.666 1.00 0.00 C ATOM 770 O LEU A 54 3.742 3.279 0.376 1.00 0.00 O ATOM 771 CB LEU A 54 2.470 5.605 -1.220 1.00 0.00 C ATOM 772 CG LEU A 54 2.523 7.025 -1.784 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.535 6.996 -3.304 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.348 7.846 -1.273 1.00 0.00 C ATOM 0 H LEU A 54 4.445 6.627 -0.155 1.00 0.00 H new ATOM 0 HA LEU A 54 1.957 5.954 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.189 4.993 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.482 5.192 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 54 3.445 7.496 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.573 8.016 -3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.410 6.445 -3.651 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.631 6.506 -3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.402 8.854 -1.685 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.414 7.377 -1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.385 7.896 -0.185 1.00 0.00 H new ATOM 786 N VAL A 55 1.717 3.537 1.323 1.00 0.00 N ATOM 787 CA VAL A 55 1.617 2.147 1.749 1.00 0.00 C ATOM 788 C VAL A 55 1.821 1.196 0.574 1.00 0.00 C ATOM 789 O VAL A 55 2.257 0.058 0.750 1.00 0.00 O ATOM 790 CB VAL A 55 0.252 1.855 2.400 1.00 0.00 C ATOM 791 CG1 VAL A 55 0.089 0.365 2.654 1.00 0.00 C ATOM 792 CG2 VAL A 55 0.099 2.644 3.691 1.00 0.00 C ATOM 0 H VAL A 55 0.913 4.113 1.572 1.00 0.00 H new ATOM 0 HA VAL A 55 2.404 1.985 2.486 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.534 2.170 1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.881 0.178 3.114 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.152 -0.174 1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.879 0.021 3.321 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.871 2.426 4.138 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.890 2.362 4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.168 3.710 3.476 1.00 0.00 H new ATOM 802 N LYS A 56 1.503 1.671 -0.626 1.00 0.00 N ATOM 803 CA LYS A 56 1.652 0.865 -1.832 1.00 0.00 C ATOM 804 C LYS A 56 3.119 0.757 -2.236 1.00 0.00 C ATOM 805 O LYS A 56 3.507 -0.160 -2.959 1.00 0.00 O ATOM 806 CB LYS A 56 0.840 1.471 -2.978 1.00 0.00 C ATOM 807 CG LYS A 56 1.213 2.909 -3.295 1.00 0.00 C ATOM 808 CD LYS A 56 2.369 2.981 -4.279 1.00 0.00 C ATOM 809 CE LYS A 56 1.874 3.036 -5.716 1.00 0.00 C ATOM 810 NZ LYS A 56 1.586 4.430 -6.152 1.00 0.00 N ATOM 0 H LYS A 56 1.140 2.610 -0.789 1.00 0.00 H new ATOM 0 HA LYS A 56 1.277 -0.136 -1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.979 0.863 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.219 1.427 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.348 3.427 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.484 3.427 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.974 3.863 -4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.014 2.112 -4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.623 2.597 -6.375 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.972 2.432 -5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.251 4.424 -7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.853 4.841 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.453 5.001 -6.085 1.00 0.00 H new ATOM 824 N ASP A 57 3.929 1.698 -1.763 1.00 0.00 N ATOM 825 CA ASP A 57 5.354 1.707 -2.074 1.00 0.00 C ATOM 826 C ASP A 57 6.176 1.276 -0.863 1.00 0.00 C ATOM 827 O ASP A 57 7.390 1.481 -0.819 1.00 0.00 O ATOM 828 CB ASP A 57 5.789 3.099 -2.532 1.00 0.00 C ATOM 829 CG ASP A 57 5.669 3.279 -4.033 1.00 0.00 C ATOM 830 OD1 ASP A 57 6.152 2.399 -4.776 1.00 0.00 O ATOM 831 OD2 ASP A 57 5.092 4.299 -4.463 1.00 0.00 O ATOM 0 H ASP A 57 3.623 2.464 -1.163 1.00 0.00 H new ATOM 0 HA ASP A 57 5.530 0.997 -2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.180 3.850 -2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.822 3.271 -2.230 1.00 0.00 H new ATOM 836 N LEU A 58 5.508 0.678 0.117 1.00 0.00 N ATOM 837 CA LEU A 58 6.176 0.219 1.330 1.00 0.00 C ATOM 838 C LEU A 58 6.919 -1.090 1.079 1.00 0.00 C ATOM 839 O LEU A 58 8.051 -1.270 1.529 1.00 0.00 O ATOM 840 CB LEU A 58 5.160 0.033 2.457 1.00 0.00 C ATOM 841 CG LEU A 58 4.901 1.258 3.336 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.755 0.992 4.299 1.00 0.00 C ATOM 843 CD2 LEU A 58 6.162 1.643 4.097 1.00 0.00 C ATOM 0 H LEU A 58 4.504 0.499 0.096 1.00 0.00 H new ATOM 0 HA LEU A 58 6.901 0.977 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.213 -0.281 2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.501 -0.782 3.096 1.00 0.00 H new ATOM 0 HG LEU A 58 4.620 2.091 2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.586 1.875 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.851 0.765 3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.006 0.145 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.960 2.516 4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.473 0.812 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.957 1.877 3.389 1.00 0.00 H new ATOM 855 N LYS A 59 6.276 -2.001 0.357 1.00 0.00 N ATOM 856 CA LYS A 59 6.875 -3.292 0.043 1.00 0.00 C ATOM 857 C LYS A 59 8.263 -3.114 -0.565 1.00 0.00 C ATOM 858 O LYS A 59 9.155 -3.938 -0.355 1.00 0.00 O ATOM 859 CB LYS A 59 5.981 -4.071 -0.924 1.00 0.00 C ATOM 860 CG LYS A 59 4.837 -4.800 -0.240 1.00 0.00 C ATOM 861 CD LYS A 59 5.229 -6.217 0.145 1.00 0.00 C ATOM 862 CE LYS A 59 5.658 -6.301 1.601 1.00 0.00 C ATOM 863 NZ LYS A 59 4.500 -6.534 2.508 1.00 0.00 N ATOM 0 H LYS A 59 5.338 -1.869 -0.022 1.00 0.00 H new ATOM 0 HA LYS A 59 6.972 -3.854 0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.572 -3.382 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.590 -4.795 -1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.535 -4.250 0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.973 -4.828 -0.904 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.387 -6.888 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 59 6.043 -6.557 -0.495 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.381 -7.108 1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 59 6.162 -5.377 1.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.834 -6.585 3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.822 -5.751 2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.034 -7.428 2.254 1.00 0.00 H new ATOM 877 N THR A 60 8.441 -2.032 -1.317 1.00 0.00 N ATOM 878 CA THR A 60 9.720 -1.746 -1.954 1.00 0.00 C ATOM 879 C THR A 60 10.307 -0.435 -1.444 1.00 0.00 C ATOM 880 O THR A 60 11.196 0.144 -2.070 1.00 0.00 O ATOM 881 CB THR A 60 9.581 -1.672 -3.486 1.00 0.00 C ATOM 882 OG1 THR A 60 8.503 -0.797 -3.838 1.00 0.00 O ATOM 883 CG2 THR A 60 9.333 -3.052 -4.075 1.00 0.00 C ATOM 0 H THR A 60 7.715 -1.339 -1.500 1.00 0.00 H new ATOM 0 HA THR A 60 10.391 -2.566 -1.697 1.00 0.00 H new ATOM 0 HB THR A 60 10.514 -1.283 -3.895 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.422 -0.754 -4.814 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.238 -2.974 -5.158 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.169 -3.708 -3.830 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.414 -3.465 -3.659 1.00 0.00 H new ATOM 891 N HIS A 61 9.806 0.029 -0.304 1.00 0.00 N ATOM 892 CA HIS A 61 10.282 1.273 0.291 1.00 0.00 C ATOM 893 C HIS A 61 11.687 1.100 0.859 1.00 0.00 C ATOM 894 O HIS A 61 12.558 1.955 0.697 1.00 0.00 O ATOM 895 CB HIS A 61 9.327 1.735 1.392 1.00 0.00 C ATOM 896 CG HIS A 61 9.963 2.653 2.390 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.477 3.888 2.055 1.00 0.00 N ATOM 898 CD2 HIS A 61 10.164 2.512 3.721 1.00 0.00 C ATOM 899 CE1 HIS A 61 10.969 4.466 3.136 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.791 3.652 4.161 1.00 0.00 N ATOM 0 H HIS A 61 9.070 -0.438 0.227 1.00 0.00 H new ATOM 0 HA HIS A 61 10.316 2.032 -0.491 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.477 2.241 0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.936 0.861 1.912 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.884 1.661 4.325 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.437 5.438 3.175 1.00 0.00 H new ATOM 0 HE2 HIS A 61 11.073 3.840 5.123 1.00 0.00 H new ATOM 908 N PRO A 62 11.915 -0.032 1.543 1.00 0.00 N ATOM 909 CA PRO A 62 13.213 -0.343 2.149 1.00 0.00 C ATOM 910 C PRO A 62 14.372 -0.123 1.183 1.00 0.00 C ATOM 911 O PRO A 62 15.469 0.253 1.592 1.00 0.00 O ATOM 912 CB PRO A 62 13.090 -1.826 2.507 1.00 0.00 C ATOM 913 CG PRO A 62 11.628 -2.054 2.684 1.00 0.00 C ATOM 914 CD PRO A 62 10.923 -1.095 1.775 1.00 0.00 C ATOM 0 HA PRO A 62 13.429 0.300 3.002 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.496 -2.459 1.718 1.00 0.00 H new ATOM 0 HB3 PRO A 62 13.640 -2.060 3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 62 11.365 -3.083 2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 62 11.335 -1.889 3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 62 10.625 -1.574 0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 62 10.016 -0.702 2.235 1.00 0.00 H new ATOM 922 N GLU A 63 14.119 -0.358 -0.101 1.00 0.00 N ATOM 923 CA GLU A 63 15.143 -0.185 -1.124 1.00 0.00 C ATOM 924 C GLU A 63 15.644 1.256 -1.155 1.00 0.00 C ATOM 925 O GLU A 63 16.833 1.516 -0.973 1.00 0.00 O ATOM 926 CB GLU A 63 14.594 -0.576 -2.498 1.00 0.00 C ATOM 927 CG GLU A 63 14.153 -2.027 -2.588 1.00 0.00 C ATOM 928 CD GLU A 63 13.762 -2.432 -3.996 1.00 0.00 C ATOM 929 OE1 GLU A 63 13.034 -1.659 -4.654 1.00 0.00 O ATOM 930 OE2 GLU A 63 14.183 -3.521 -4.439 1.00 0.00 O ATOM 0 H GLU A 63 13.215 -0.668 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 63 15.981 -0.837 -0.877 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.748 0.067 -2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.359 -0.390 -3.252 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.961 -2.671 -2.240 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.307 -2.188 -1.920 1.00 0.00 H new ATOM 937 N VAL A 64 14.727 2.190 -1.388 1.00 0.00 N ATOM 938 CA VAL A 64 15.073 3.605 -1.442 1.00 0.00 C ATOM 939 C VAL A 64 15.343 4.159 -0.047 1.00 0.00 C ATOM 940 O VAL A 64 16.015 5.178 0.109 1.00 0.00 O ATOM 941 CB VAL A 64 13.955 4.432 -2.103 1.00 0.00 C ATOM 942 CG1 VAL A 64 13.714 3.960 -3.529 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.676 4.350 -1.283 1.00 0.00 C ATOM 0 H VAL A 64 13.738 1.992 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 64 15.978 3.686 -2.044 1.00 0.00 H new ATOM 0 HB VAL A 64 14.271 5.475 -2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 64 12.921 4.556 -3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 64 14.629 4.075 -4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.419 2.911 -3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.896 4.940 -1.765 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.354 3.311 -1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.860 4.740 -0.282 1.00 0.00 H new ATOM 953 N CYS A 65 14.813 3.480 0.965 1.00 0.00 N ATOM 954 CA CYS A 65 14.996 3.903 2.348 1.00 0.00 C ATOM 955 C CYS A 65 16.447 3.724 2.785 1.00 0.00 C ATOM 956 O CYS A 65 17.153 2.849 2.285 1.00 0.00 O ATOM 957 CB CYS A 65 14.071 3.108 3.273 1.00 0.00 C ATOM 958 SG CYS A 65 14.375 3.388 5.047 1.00 0.00 S ATOM 0 H CYS A 65 14.253 2.635 0.853 1.00 0.00 H new ATOM 0 HA CYS A 65 14.744 4.961 2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.037 3.369 3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 65 14.186 2.045 3.059 1.00 0.00 H new ATOM 0 HG CYS A 65 13.774 4.478 5.423 1.00 0.00 H new ATOM 963 N GLY A 66 16.885 4.560 3.722 1.00 0.00 N ATOM 964 CA GLY A 66 18.249 4.478 4.210 1.00 0.00 C ATOM 965 C GLY A 66 19.228 4.064 3.129 1.00 0.00 C ATOM 966 O GLY A 66 20.023 3.144 3.322 1.00 0.00 O ATOM 0 H GLY A 66 16.319 5.292 4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 66 18.546 5.446 4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.295 3.763 5.031 1.00 0.00 H new