USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot 139:sc= 1.1 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.751 K(o=-7.8,f=-15!) USER MOD Set 1.3: A 54 CYS SG : rot 163:sc= -3.07! USER MOD Set 1.4: A 57 CYS SG : rot -29:sc= -5.07! USER MOD Set 2.1: A 17 CYS SG : rot 120:sc= 0.44 USER MOD Set 2.2: A 20 CYS SG : rot 92:sc= -3.17! USER MOD Set 2.3: A 40 HIS : no HE2:sc= -0.41 K(o=-8.2,f=-8.7) USER MOD Set 2.4: A 43 CYS SG : rot -123:sc= -5.03! USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= 1.2 (180deg=1.08) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 39:sc= 0.92 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 52 LYS NZ :NH3+ -139:sc= 0.472 (180deg=-0.445) USER MOD Single : A 53 LYS NZ :NH3+ -142:sc= 0.593 (180deg=-1.26!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.541 -7.843 3.936 1.00 0.49 N ATOM 186 CA GLU A 14 -0.312 -7.776 3.165 1.00 0.98 C ATOM 187 C GLU A 14 -0.387 -8.633 1.902 1.00 1.61 C ATOM 188 O GLU A 14 0.536 -9.369 1.563 1.00 2.67 O ATOM 189 CB GLU A 14 0.889 -8.145 4.050 1.00 1.74 C ATOM 190 CG GLU A 14 0.822 -9.551 4.664 1.00 2.66 C ATOM 191 CD GLU A 14 2.224 -10.058 5.020 1.00 3.62 C ATOM 192 OE1 GLU A 14 3.041 -9.226 5.477 1.00 4.60 O ATOM 193 OE2 GLU A 14 2.473 -11.269 4.818 1.00 4.04 O ATOM 0 HA GLU A 14 -0.174 -6.749 2.825 1.00 0.98 H new ATOM 0 HB2 GLU A 14 1.799 -8.065 3.456 1.00 1.74 H new ATOM 0 HB3 GLU A 14 0.968 -7.415 4.855 1.00 1.74 H new ATOM 0 HG2 GLU A 14 0.199 -9.533 5.558 1.00 2.66 H new ATOM 0 HG3 GLU A 14 0.350 -10.237 3.961 1.00 2.66 H new ATOM 200 N GLU A 15 -1.491 -8.526 1.171 1.00 1.38 N ATOM 201 CA GLU A 15 -1.815 -9.418 0.099 1.00 1.90 C ATOM 202 C GLU A 15 -2.570 -8.621 -0.961 1.00 1.36 C ATOM 203 O GLU A 15 -3.462 -7.851 -0.620 1.00 2.08 O ATOM 204 CB GLU A 15 -2.612 -10.604 0.671 1.00 2.98 C ATOM 205 CG GLU A 15 -3.951 -10.209 1.321 1.00 2.17 C ATOM 206 CD GLU A 15 -4.684 -11.429 1.876 1.00 3.28 C ATOM 207 OE1 GLU A 15 -4.858 -12.384 1.080 1.00 3.80 O ATOM 208 OE2 GLU A 15 -5.086 -11.391 3.057 1.00 4.27 O ATOM 0 H GLU A 15 -2.190 -7.798 1.322 1.00 1.38 H new ATOM 0 HA GLU A 15 -0.931 -9.839 -0.380 1.00 1.90 H new ATOM 0 HB2 GLU A 15 -2.806 -11.317 -0.130 1.00 2.98 H new ATOM 0 HB3 GLU A 15 -1.998 -11.116 1.412 1.00 2.98 H new ATOM 0 HG2 GLU A 15 -3.770 -9.495 2.124 1.00 2.17 H new ATOM 0 HG3 GLU A 15 -4.580 -9.708 0.585 1.00 2.17 H new ATOM 215 N LYS A 16 -2.203 -8.821 -2.233 1.00 1.27 N ATOM 216 CA LYS A 16 -2.830 -8.245 -3.422 1.00 0.80 C ATOM 217 C LYS A 16 -2.816 -6.709 -3.414 1.00 0.70 C ATOM 218 O LYS A 16 -3.649 -6.063 -2.783 1.00 0.79 O ATOM 219 CB LYS A 16 -4.254 -8.792 -3.617 1.00 1.22 C ATOM 220 CG LYS A 16 -4.341 -10.318 -3.799 1.00 2.56 C ATOM 221 CD LYS A 16 -4.100 -11.118 -2.521 1.00 4.30 C ATOM 222 CE LYS A 16 -4.705 -12.516 -2.675 1.00 5.71 C ATOM 223 NZ LYS A 16 -4.430 -13.375 -1.511 1.00 7.43 N ATOM 0 H LYS A 16 -1.415 -9.424 -2.470 1.00 1.27 H new ATOM 0 HA LYS A 16 -2.227 -8.554 -4.276 1.00 0.80 H new ATOM 0 HB2 LYS A 16 -4.858 -8.508 -2.755 1.00 1.22 H new ATOM 0 HB3 LYS A 16 -4.697 -8.311 -4.489 1.00 1.22 H new ATOM 0 HG2 LYS A 16 -5.326 -10.570 -4.191 1.00 2.56 H new ATOM 0 HG3 LYS A 16 -3.612 -10.625 -4.549 1.00 2.56 H new ATOM 0 HD2 LYS A 16 -3.031 -11.192 -2.321 1.00 4.30 H new ATOM 0 HD3 LYS A 16 -4.549 -10.607 -1.669 1.00 4.30 H new ATOM 0 HE2 LYS A 16 -5.783 -12.430 -2.814 1.00 5.71 H new ATOM 0 HE3 LYS A 16 -4.305 -12.986 -3.573 1.00 5.71 H new ATOM 0 HZ1 LYS A 16 -5.020 -14.230 -1.563 1.00 7.43 H new ATOM 0 HZ2 LYS A 16 -3.426 -13.647 -1.510 1.00 7.43 H new ATOM 0 HZ3 LYS A 16 -4.649 -12.856 -0.637 1.00 7.43 H new ATOM 237 N CYS A 17 -1.875 -6.109 -4.151 1.00 0.66 N ATOM 238 CA CYS A 17 -1.753 -4.665 -4.204 1.00 0.59 C ATOM 239 C CYS A 17 -3.055 -4.073 -4.748 1.00 0.63 C ATOM 240 O CYS A 17 -3.710 -4.629 -5.627 1.00 0.74 O ATOM 241 CB CYS A 17 -0.550 -4.247 -5.067 1.00 0.52 C ATOM 242 SG CYS A 17 0.029 -2.542 -4.788 1.00 0.47 S ATOM 0 H CYS A 17 -1.190 -6.610 -4.717 1.00 0.66 H new ATOM 0 HA CYS A 17 -1.578 -4.280 -3.199 1.00 0.59 H new ATOM 0 HB2 CYS A 17 0.275 -4.933 -4.874 1.00 0.52 H new ATOM 0 HB3 CYS A 17 -0.817 -4.358 -6.118 1.00 0.52 H new ATOM 0 HG CYS A 17 1.266 -2.564 -4.387 1.00 0.47 H new ATOM 247 N THR A 18 -3.414 -2.907 -4.230 1.00 0.61 N ATOM 248 CA THR A 18 -4.680 -2.272 -4.558 1.00 0.69 C ATOM 249 C THR A 18 -4.425 -0.920 -5.204 1.00 0.66 C ATOM 250 O THR A 18 -5.218 -0.475 -6.025 1.00 0.72 O ATOM 251 CB THR A 18 -5.621 -2.295 -3.349 1.00 0.85 C ATOM 252 OG1 THR A 18 -6.928 -2.622 -3.764 1.00 1.63 O ATOM 253 CG2 THR A 18 -5.678 -0.968 -2.611 1.00 1.19 C ATOM 0 H THR A 18 -2.839 -2.378 -3.574 1.00 0.61 H new ATOM 0 HA THR A 18 -5.225 -2.834 -5.316 1.00 0.69 H new ATOM 0 HB THR A 18 -5.221 -3.045 -2.666 1.00 0.85 H new ATOM 0 HG1 THR A 18 -7.524 -2.637 -2.986 1.00 1.63 H new ATOM 0 HG21 THR A 18 -6.361 -1.051 -1.766 1.00 1.19 H new ATOM 0 HG22 THR A 18 -4.683 -0.710 -2.249 1.00 1.19 H new ATOM 0 HG23 THR A 18 -6.031 -0.190 -3.288 1.00 1.19 H new ATOM 261 N ILE A 19 -3.276 -0.298 -4.934 1.00 0.57 N ATOM 262 CA ILE A 19 -2.871 0.880 -5.667 1.00 0.54 C ATOM 263 C ILE A 19 -2.534 0.475 -7.100 1.00 0.58 C ATOM 264 O ILE A 19 -2.878 1.189 -8.036 1.00 0.66 O ATOM 265 CB ILE A 19 -1.700 1.530 -4.924 1.00 0.44 C ATOM 266 CG1 ILE A 19 -2.200 2.148 -3.606 1.00 0.41 C ATOM 267 CG2 ILE A 19 -1.034 2.623 -5.749 1.00 0.48 C ATOM 268 CD1 ILE A 19 -2.045 1.220 -2.409 1.00 0.42 C ATOM 0 H ILE A 19 -2.618 -0.597 -4.214 1.00 0.57 H new ATOM 0 HA ILE A 19 -3.668 1.621 -5.728 1.00 0.54 H new ATOM 0 HB ILE A 19 -0.966 0.748 -4.732 1.00 0.44 H new ATOM 0 HG12 ILE A 19 -1.652 3.071 -3.415 1.00 0.41 H new ATOM 0 HG13 ILE A 19 -3.251 2.417 -3.715 1.00 0.41 H new ATOM 0 HG21 ILE A 19 -0.209 3.055 -5.182 1.00 0.48 H new ATOM 0 HG22 ILE A 19 -0.652 2.197 -6.677 1.00 0.48 H new ATOM 0 HG23 ILE A 19 -1.763 3.400 -5.979 1.00 0.48 H new ATOM 0 HD11 ILE A 19 -2.416 1.717 -1.513 1.00 0.42 H new ATOM 0 HD12 ILE A 19 -2.615 0.307 -2.580 1.00 0.42 H new ATOM 0 HD13 ILE A 19 -0.992 0.971 -2.276 1.00 0.42 H new ATOM 280 N CYS A 20 -1.906 -0.692 -7.283 1.00 0.56 N ATOM 281 CA CYS A 20 -1.626 -1.192 -8.623 1.00 0.62 C ATOM 282 C CYS A 20 -2.869 -1.838 -9.260 1.00 0.54 C ATOM 283 O CYS A 20 -2.758 -2.390 -10.352 1.00 0.55 O ATOM 284 CB CYS A 20 -0.494 -2.221 -8.572 1.00 0.84 C ATOM 285 SG CYS A 20 1.066 -1.464 -8.029 1.00 0.83 S ATOM 0 H CYS A 20 -1.587 -1.298 -6.527 1.00 0.56 H new ATOM 0 HA CYS A 20 -1.330 -0.340 -9.236 1.00 0.62 H new ATOM 0 HB2 CYS A 20 -0.765 -3.028 -7.892 1.00 0.84 H new ATOM 0 HB3 CYS A 20 -0.360 -2.666 -9.558 1.00 0.84 H new ATOM 0 HG CYS A 20 1.173 -1.570 -6.738 1.00 0.83 H new ATOM 290 N LEU A 21 -4.029 -1.828 -8.586 1.00 0.56 N ATOM 291 CA LEU A 21 -5.229 -2.574 -8.971 1.00 0.58 C ATOM 292 C LEU A 21 -4.915 -3.986 -9.491 1.00 0.59 C ATOM 293 O LEU A 21 -5.515 -4.461 -10.453 1.00 0.78 O ATOM 294 CB LEU A 21 -6.103 -1.764 -9.932 1.00 0.65 C ATOM 295 CG LEU A 21 -7.129 -0.907 -9.186 1.00 0.77 C ATOM 296 CD1 LEU A 21 -6.563 0.469 -8.852 1.00 1.02 C ATOM 297 CD2 LEU A 21 -8.387 -0.745 -10.043 1.00 0.81 C ATOM 0 H LEU A 21 -4.158 -1.283 -7.733 1.00 0.56 H new ATOM 0 HA LEU A 21 -5.813 -2.729 -8.064 1.00 0.58 H new ATOM 0 HB2 LEU A 21 -5.470 -1.122 -10.544 1.00 0.65 H new ATOM 0 HB3 LEU A 21 -6.621 -2.442 -10.611 1.00 0.65 H new ATOM 0 HG LEU A 21 -7.376 -1.412 -8.253 1.00 0.77 H new ATOM 0 HD11 LEU A 21 -7.316 1.053 -8.323 1.00 1.02 H new ATOM 0 HD12 LEU A 21 -5.681 0.356 -8.221 1.00 1.02 H new ATOM 0 HD13 LEU A 21 -6.287 0.982 -9.773 1.00 1.02 H new ATOM 0 HD21 LEU A 21 -9.115 -0.134 -9.509 1.00 0.81 H new ATOM 0 HD22 LEU A 21 -8.127 -0.259 -10.983 1.00 0.81 H new ATOM 0 HD23 LEU A 21 -8.816 -1.726 -10.248 1.00 0.81 H new ATOM 309 N SER A 22 -3.971 -4.677 -8.857 1.00 0.55 N ATOM 310 CA SER A 22 -3.497 -5.981 -9.308 1.00 0.53 C ATOM 311 C SER A 22 -2.608 -6.605 -8.244 1.00 0.41 C ATOM 312 O SER A 22 -2.045 -5.913 -7.403 1.00 0.35 O ATOM 313 CB SER A 22 -2.690 -5.850 -10.607 1.00 0.61 C ATOM 314 OG SER A 22 -3.539 -5.936 -11.732 1.00 1.60 O ATOM 0 H SER A 22 -3.511 -4.345 -8.010 1.00 0.55 H new ATOM 0 HA SER A 22 -4.368 -6.611 -9.488 1.00 0.53 H new ATOM 0 HB2 SER A 22 -2.160 -4.898 -10.617 1.00 0.61 H new ATOM 0 HB3 SER A 22 -1.936 -6.635 -10.653 1.00 0.61 H new ATOM 0 HG SER A 22 -4.378 -5.465 -11.545 1.00 1.60 H new ATOM 320 N ILE A 23 -2.464 -7.928 -8.296 1.00 0.50 N ATOM 321 CA ILE A 23 -1.666 -8.681 -7.356 1.00 0.48 C ATOM 322 C ILE A 23 -0.224 -8.185 -7.275 1.00 0.45 C ATOM 323 O ILE A 23 0.304 -7.583 -8.207 1.00 0.46 O ATOM 324 CB ILE A 23 -1.802 -10.178 -7.647 1.00 0.59 C ATOM 325 CG1 ILE A 23 -1.472 -10.622 -9.077 1.00 0.69 C ATOM 326 CG2 ILE A 23 -3.256 -10.577 -7.413 1.00 0.66 C ATOM 327 CD1 ILE A 23 0.012 -10.877 -9.248 1.00 2.13 C ATOM 0 H ILE A 23 -2.910 -8.507 -9.007 1.00 0.50 H new ATOM 0 HA ILE A 23 -2.053 -8.513 -6.351 1.00 0.48 H new ATOM 0 HB ILE A 23 -1.076 -10.655 -6.988 1.00 0.59 H new ATOM 0 HG12 ILE A 23 -2.028 -11.528 -9.316 1.00 0.69 H new ATOM 0 HG13 ILE A 23 -1.795 -9.855 -9.781 1.00 0.69 H new ATOM 0 HG21 ILE A 23 -3.378 -11.641 -7.614 1.00 0.66 H new ATOM 0 HG22 ILE A 23 -3.528 -10.370 -6.378 1.00 0.66 H new ATOM 0 HG23 ILE A 23 -3.902 -10.005 -8.079 1.00 0.66 H new ATOM 0 HD11 ILE A 23 0.212 -11.190 -10.273 1.00 2.13 H new ATOM 0 HD12 ILE A 23 0.565 -9.963 -9.034 1.00 2.13 H new ATOM 0 HD13 ILE A 23 0.328 -11.662 -8.561 1.00 2.13 H new ATOM 339 N LEU A 24 0.403 -8.420 -6.120 1.00 0.46 N ATOM 340 CA LEU A 24 1.804 -8.132 -5.925 1.00 0.47 C ATOM 341 C LEU A 24 2.652 -9.070 -6.768 1.00 0.59 C ATOM 342 O LEU A 24 2.207 -10.127 -7.205 1.00 0.68 O ATOM 343 CB LEU A 24 2.180 -8.301 -4.447 1.00 0.55 C ATOM 344 CG LEU A 24 1.911 -7.059 -3.595 1.00 0.45 C ATOM 345 CD1 LEU A 24 2.235 -7.329 -2.125 1.00 0.55 C ATOM 346 CD2 LEU A 24 2.742 -5.862 -4.050 1.00 0.57 C ATOM 0 H LEU A 24 -0.057 -8.816 -5.300 1.00 0.46 H new ATOM 0 HA LEU A 24 1.990 -7.102 -6.229 1.00 0.47 H new ATOM 0 HB2 LEU A 24 1.622 -9.141 -4.034 1.00 0.55 H new ATOM 0 HB3 LEU A 24 3.238 -8.556 -4.378 1.00 0.55 H new ATOM 0 HG LEU A 24 0.853 -6.827 -3.716 1.00 0.45 H new ATOM 0 HD11 LEU A 24 2.036 -6.432 -1.538 1.00 0.55 H new ATOM 0 HD12 LEU A 24 1.614 -8.147 -1.760 1.00 0.55 H new ATOM 0 HD13 LEU A 24 3.286 -7.601 -2.028 1.00 0.55 H new ATOM 0 HD21 LEU A 24 2.519 -5.003 -3.417 1.00 0.57 H new ATOM 0 HD22 LEU A 24 3.802 -6.104 -3.973 1.00 0.57 H new ATOM 0 HD23 LEU A 24 2.499 -5.623 -5.085 1.00 0.57 H new ATOM 410 N ASP A 29 11.635 -4.433 -3.181 1.00 0.56 N ATOM 411 CA ASP A 29 11.226 -4.478 -1.788 1.00 0.37 C ATOM 412 C ASP A 29 9.806 -3.938 -1.663 1.00 0.34 C ATOM 413 O ASP A 29 9.363 -3.066 -2.415 1.00 0.46 O ATOM 414 CB ASP A 29 12.191 -3.671 -0.893 1.00 0.53 C ATOM 415 CG ASP A 29 13.133 -4.535 -0.048 1.00 1.09 C ATOM 416 OD1 ASP A 29 12.941 -5.771 -0.022 1.00 2.07 O ATOM 417 OD2 ASP A 29 14.012 -3.932 0.606 1.00 2.01 O ATOM 0 HA ASP A 29 11.254 -5.514 -1.449 1.00 0.37 H new ATOM 0 HB2 ASP A 29 12.788 -3.012 -1.523 1.00 0.53 H new ATOM 0 HB3 ASP A 29 11.606 -3.034 -0.229 1.00 0.53 H new ATOM 422 N VAL A 30 9.078 -4.438 -0.672 1.00 0.35 N ATOM 423 CA VAL A 30 7.757 -3.945 -0.354 1.00 0.34 C ATOM 424 C VAL A 30 7.816 -3.068 0.891 1.00 0.38 C ATOM 425 O VAL A 30 8.859 -2.948 1.533 1.00 0.49 O ATOM 426 CB VAL A 30 6.783 -5.098 -0.198 1.00 0.41 C ATOM 427 CG1 VAL A 30 6.493 -5.748 -1.540 1.00 0.50 C ATOM 428 CG2 VAL A 30 7.292 -6.132 0.790 1.00 0.50 C ATOM 0 H VAL A 30 9.394 -5.198 -0.069 1.00 0.35 H new ATOM 0 HA VAL A 30 7.392 -3.328 -1.175 1.00 0.34 H new ATOM 0 HB VAL A 30 5.855 -4.686 0.198 1.00 0.41 H new ATOM 0 HG11 VAL A 30 5.792 -6.572 -1.402 1.00 0.50 H new ATOM 0 HG12 VAL A 30 6.058 -5.011 -2.215 1.00 0.50 H new ATOM 0 HG13 VAL A 30 7.420 -6.129 -1.968 1.00 0.50 H new ATOM 0 HG21 VAL A 30 6.567 -6.942 0.875 1.00 0.50 H new ATOM 0 HG22 VAL A 30 8.244 -6.532 0.440 1.00 0.50 H new ATOM 0 HG23 VAL A 30 7.431 -5.666 1.765 1.00 0.50 H new ATOM 438 N ARG A 31 6.696 -2.444 1.253 1.00 0.34 N ATOM 439 CA ARG A 31 6.652 -1.644 2.465 1.00 0.39 C ATOM 440 C ARG A 31 5.247 -1.580 3.043 1.00 0.44 C ATOM 441 O ARG A 31 4.269 -1.408 2.317 1.00 0.48 O ATOM 442 CB ARG A 31 7.202 -0.243 2.186 1.00 0.39 C ATOM 443 CG ARG A 31 8.095 0.283 3.308 1.00 0.53 C ATOM 444 CD ARG A 31 9.419 -0.492 3.307 1.00 1.38 C ATOM 445 NE ARG A 31 10.424 0.154 4.164 1.00 1.77 N ATOM 446 CZ ARG A 31 10.521 0.024 5.493 1.00 2.46 C ATOM 447 NH1 ARG A 31 9.691 -0.785 6.152 1.00 3.67 N ATOM 448 NH2 ARG A 31 11.449 0.708 6.165 1.00 2.74 N ATOM 0 H ARG A 31 5.821 -2.479 0.730 1.00 0.34 H new ATOM 0 HA ARG A 31 7.282 -2.123 3.215 1.00 0.39 H new ATOM 0 HB2 ARG A 31 7.770 -0.260 1.256 1.00 0.39 H new ATOM 0 HB3 ARG A 31 6.370 0.445 2.039 1.00 0.39 H new ATOM 0 HG2 ARG A 31 8.283 1.348 3.170 1.00 0.53 H new ATOM 0 HG3 ARG A 31 7.595 0.170 4.270 1.00 0.53 H new ATOM 0 HD2 ARG A 31 9.245 -1.511 3.653 1.00 1.38 H new ATOM 0 HD3 ARG A 31 9.800 -0.562 2.288 1.00 1.38 H new ATOM 0 HE ARG A 31 11.109 0.755 3.705 1.00 1.77 H new ATOM 0 HH11 ARG A 31 8.978 -1.308 5.644 1.00 3.67 H new ATOM 0 HH12 ARG A 31 9.769 -0.881 7.165 1.00 3.67 H new ATOM 0 HH21 ARG A 31 12.085 1.330 5.666 1.00 2.74 H new ATOM 0 HH22 ARG A 31 11.522 0.609 7.177 1.00 2.74 H new ATOM 462 N ARG A 32 5.133 -1.703 4.365 1.00 0.57 N ATOM 463 CA ARG A 32 3.855 -1.490 5.021 1.00 0.65 C ATOM 464 C ARG A 32 3.594 0.004 5.107 1.00 0.46 C ATOM 465 O ARG A 32 4.556 0.765 5.213 1.00 0.56 O ATOM 466 CB ARG A 32 3.861 -2.125 6.413 1.00 1.03 C ATOM 467 CG ARG A 32 2.444 -2.406 6.900 1.00 1.63 C ATOM 468 CD ARG A 32 2.492 -3.025 8.286 1.00 2.45 C ATOM 469 NE ARG A 32 2.309 -2.005 9.331 1.00 3.68 N ATOM 470 CZ ARG A 32 2.013 -2.284 10.608 1.00 4.66 C ATOM 471 NH1 ARG A 32 1.932 -3.546 11.019 1.00 4.96 N ATOM 472 NH2 ARG A 32 1.758 -1.296 11.468 1.00 5.88 N ATOM 0 H ARG A 32 5.901 -1.946 4.990 1.00 0.57 H new ATOM 0 HA ARG A 32 3.059 -1.962 4.445 1.00 0.65 H new ATOM 0 HB2 ARG A 32 4.430 -3.054 6.389 1.00 1.03 H new ATOM 0 HB3 ARG A 32 4.364 -1.461 7.116 1.00 1.03 H new ATOM 0 HG2 ARG A 32 1.867 -1.481 6.924 1.00 1.63 H new ATOM 0 HG3 ARG A 32 1.938 -3.079 6.208 1.00 1.63 H new ATOM 0 HD2 ARG A 32 1.715 -3.784 8.375 1.00 2.45 H new ATOM 0 HD3 ARG A 32 3.448 -3.529 8.429 1.00 2.45 H new ATOM 0 HE ARG A 32 2.414 -1.025 9.067 1.00 3.68 H new ATOM 0 HH11 ARG A 32 2.096 -4.308 10.361 1.00 4.96 H new ATOM 0 HH12 ARG A 32 1.706 -3.752 11.992 1.00 4.96 H new ATOM 0 HH21 ARG A 32 1.788 -0.326 11.154 1.00 5.88 H new ATOM 0 HH22 ARG A 32 1.533 -1.511 12.439 1.00 5.88 H new ATOM 486 N LEU A 33 2.330 0.440 5.130 1.00 0.46 N ATOM 487 CA LEU A 33 2.100 1.799 5.605 1.00 0.48 C ATOM 488 C LEU A 33 2.220 1.755 7.131 1.00 0.58 C ATOM 489 O LEU A 33 1.981 0.705 7.735 1.00 0.75 O ATOM 490 CB LEU A 33 0.721 2.349 5.196 1.00 0.53 C ATOM 491 CG LEU A 33 0.299 2.078 3.752 1.00 0.53 C ATOM 492 CD1 LEU A 33 -0.661 0.891 3.643 1.00 0.89 C ATOM 493 CD2 LEU A 33 -0.362 3.304 3.114 1.00 0.90 C ATOM 0 H LEU A 33 1.505 -0.088 4.846 1.00 0.46 H new ATOM 0 HA LEU A 33 2.832 2.469 5.155 1.00 0.48 H new ATOM 0 HB2 LEU A 33 -0.031 1.923 5.860 1.00 0.53 H new ATOM 0 HB3 LEU A 33 0.717 3.427 5.360 1.00 0.53 H new ATOM 0 HG LEU A 33 1.218 1.841 3.216 1.00 0.53 H new ATOM 0 HD11 LEU A 33 -0.933 0.737 2.599 1.00 0.89 H new ATOM 0 HD12 LEU A 33 -0.176 -0.006 4.027 1.00 0.89 H new ATOM 0 HD13 LEU A 33 -1.560 1.095 4.225 1.00 0.89 H new ATOM 0 HD21 LEU A 33 -0.647 3.071 2.088 1.00 0.90 H new ATOM 0 HD22 LEU A 33 -1.250 3.577 3.685 1.00 0.90 H new ATOM 0 HD23 LEU A 33 0.340 4.138 3.115 1.00 0.90 H new ATOM 505 N PRO A 34 2.459 2.879 7.816 1.00 0.55 N ATOM 506 CA PRO A 34 2.430 2.896 9.273 1.00 0.64 C ATOM 507 C PRO A 34 1.014 2.800 9.867 1.00 0.69 C ATOM 508 O PRO A 34 0.819 3.082 11.044 1.00 1.12 O ATOM 509 CB PRO A 34 3.184 4.171 9.664 1.00 0.82 C ATOM 510 CG PRO A 34 3.058 5.100 8.454 1.00 0.65 C ATOM 511 CD PRO A 34 2.885 4.154 7.263 1.00 0.57 C ATOM 0 HA PRO A 34 2.907 2.010 9.692 1.00 0.64 H new ATOM 0 HB2 PRO A 34 2.753 4.626 10.556 1.00 0.82 H new ATOM 0 HB3 PRO A 34 4.229 3.957 9.889 1.00 0.82 H new ATOM 0 HG2 PRO A 34 2.205 5.771 8.555 1.00 0.65 H new ATOM 0 HG3 PRO A 34 3.943 5.725 8.339 1.00 0.65 H new ATOM 0 HD2 PRO A 34 2.145 4.541 6.563 1.00 0.57 H new ATOM 0 HD3 PRO A 34 3.819 4.047 6.712 1.00 0.57 H new ATOM 519 N CYS A 35 0.047 2.327 9.078 1.00 0.60 N ATOM 520 CA CYS A 35 -1.259 1.867 9.506 1.00 0.68 C ATOM 521 C CYS A 35 -1.096 0.456 10.088 1.00 0.85 C ATOM 522 O CYS A 35 -1.192 0.268 11.295 1.00 1.36 O ATOM 523 CB CYS A 35 -2.166 1.887 8.265 1.00 0.77 C ATOM 524 SG CYS A 35 -3.791 1.144 8.558 1.00 1.24 S ATOM 0 H CYS A 35 0.170 2.254 8.068 1.00 0.60 H new ATOM 0 HA CYS A 35 -1.704 2.495 10.278 1.00 0.68 H new ATOM 0 HB2 CYS A 35 -2.299 2.918 7.936 1.00 0.77 H new ATOM 0 HB3 CYS A 35 -1.671 1.355 7.453 1.00 0.77 H new ATOM 0 HG CYS A 35 -4.707 1.861 7.977 1.00 1.24 H new ATOM 529 N MET A 36 -0.840 -0.533 9.222 1.00 0.58 N ATOM 530 CA MET A 36 -1.156 -1.950 9.379 1.00 0.54 C ATOM 531 C MET A 36 -1.193 -2.593 7.992 1.00 0.49 C ATOM 532 O MET A 36 -0.442 -3.509 7.687 1.00 0.63 O ATOM 533 CB MET A 36 -2.485 -2.178 10.121 1.00 0.58 C ATOM 534 CG MET A 36 -2.299 -2.434 11.623 1.00 1.76 C ATOM 535 SD MET A 36 -3.658 -1.826 12.662 1.00 3.01 S ATOM 536 CE MET A 36 -3.019 -2.273 14.294 1.00 4.35 C ATOM 0 H MET A 36 -0.375 -0.346 8.334 1.00 0.58 H new ATOM 0 HA MET A 36 -0.383 -2.413 9.992 1.00 0.54 H new ATOM 0 HB2 MET A 36 -3.125 -1.307 9.983 1.00 0.58 H new ATOM 0 HB3 MET A 36 -3.002 -3.027 9.675 1.00 0.58 H new ATOM 0 HG2 MET A 36 -2.186 -3.506 11.785 1.00 1.76 H new ATOM 0 HG3 MET A 36 -1.371 -1.963 11.947 1.00 1.76 H new ATOM 0 HE1 MET A 36 -3.733 -1.970 15.060 1.00 4.35 H new ATOM 0 HE2 MET A 36 -2.870 -3.352 14.343 1.00 4.35 H new ATOM 0 HE3 MET A 36 -2.069 -1.767 14.464 1.00 4.35 H new ATOM 546 N HIS A 37 -2.050 -2.095 7.104 1.00 0.39 N ATOM 547 CA HIS A 37 -2.176 -2.616 5.759 1.00 0.34 C ATOM 548 C HIS A 37 -0.820 -2.457 5.043 1.00 0.33 C ATOM 549 O HIS A 37 -0.090 -1.506 5.336 1.00 0.46 O ATOM 550 CB HIS A 37 -3.314 -1.852 5.065 1.00 0.42 C ATOM 551 CG HIS A 37 -4.679 -1.887 5.769 1.00 0.52 C ATOM 552 ND1 HIS A 37 -5.404 -0.867 6.426 1.00 0.50 N ATOM 553 CD2 HIS A 37 -5.425 -3.022 5.887 1.00 0.72 C ATOM 554 CE1 HIS A 37 -6.523 -1.434 6.889 1.00 0.62 C ATOM 555 NE2 HIS A 37 -6.572 -2.729 6.571 1.00 0.76 N ATOM 0 H HIS A 37 -2.676 -1.315 7.305 1.00 0.39 H new ATOM 0 HA HIS A 37 -2.426 -3.677 5.745 1.00 0.34 H new ATOM 0 HB2 HIS A 37 -3.011 -0.811 4.955 1.00 0.42 H new ATOM 0 HB3 HIS A 37 -3.436 -2.256 4.060 1.00 0.42 H new ATOM 0 HD2 HIS A 37 -5.154 -3.994 5.503 1.00 0.72 H new ATOM 0 HE1 HIS A 37 -7.287 -0.912 7.447 1.00 0.62 H new ATOM 0 HE2 HIS A 37 -7.325 -3.379 6.796 1.00 0.76 H new ATOM 563 N LEU A 38 -0.468 -3.364 4.122 1.00 0.30 N ATOM 564 CA LEU A 38 0.849 -3.379 3.460 1.00 0.36 C ATOM 565 C LEU A 38 0.716 -3.264 1.941 1.00 0.31 C ATOM 566 O LEU A 38 -0.305 -3.673 1.399 1.00 0.32 O ATOM 567 CB LEU A 38 1.633 -4.647 3.836 1.00 0.47 C ATOM 568 CG LEU A 38 3.004 -4.850 3.173 1.00 0.53 C ATOM 569 CD1 LEU A 38 3.940 -5.622 4.107 1.00 1.03 C ATOM 570 CD2 LEU A 38 2.929 -5.632 1.852 1.00 0.76 C ATOM 0 H LEU A 38 -1.089 -4.112 3.812 1.00 0.30 H new ATOM 0 HA LEU A 38 1.403 -2.509 3.813 1.00 0.36 H new ATOM 0 HB2 LEU A 38 1.778 -4.646 4.916 1.00 0.47 H new ATOM 0 HB3 LEU A 38 1.012 -5.511 3.598 1.00 0.47 H new ATOM 0 HG LEU A 38 3.379 -3.848 2.966 1.00 0.53 H new ATOM 0 HD11 LEU A 38 4.907 -5.757 3.622 1.00 1.03 H new ATOM 0 HD12 LEU A 38 4.073 -5.062 5.033 1.00 1.03 H new ATOM 0 HD13 LEU A 38 3.507 -6.597 4.332 1.00 1.03 H new ATOM 0 HD21 LEU A 38 3.931 -5.740 1.436 1.00 0.76 H new ATOM 0 HD22 LEU A 38 2.504 -6.619 2.037 1.00 0.76 H new ATOM 0 HD23 LEU A 38 2.299 -5.092 1.145 1.00 0.76 H new ATOM 582 N PHE A 39 1.756 -2.770 1.250 1.00 0.29 N ATOM 583 CA PHE A 39 1.772 -2.651 -0.215 1.00 0.27 C ATOM 584 C PHE A 39 3.184 -2.781 -0.789 1.00 0.27 C ATOM 585 O PHE A 39 4.127 -3.055 -0.057 1.00 0.31 O ATOM 586 CB PHE A 39 1.148 -1.306 -0.617 1.00 0.25 C ATOM 587 CG PHE A 39 -0.351 -1.338 -0.486 1.00 0.26 C ATOM 588 CD1 PHE A 39 -1.087 -2.249 -1.262 1.00 1.42 C ATOM 589 CD2 PHE A 39 -0.993 -0.564 0.488 1.00 1.45 C ATOM 590 CE1 PHE A 39 -2.469 -2.388 -1.067 1.00 1.42 C ATOM 591 CE2 PHE A 39 -2.374 -0.707 0.690 1.00 1.49 C ATOM 592 CZ PHE A 39 -3.114 -1.591 -0.113 1.00 0.42 C ATOM 0 H PHE A 39 2.613 -2.441 1.695 1.00 0.29 H new ATOM 0 HA PHE A 39 1.187 -3.471 -0.631 1.00 0.27 H new ATOM 0 HB2 PHE A 39 1.553 -0.512 0.011 1.00 0.25 H new ATOM 0 HB3 PHE A 39 1.420 -1.069 -1.645 1.00 0.25 H new ATOM 0 HD1 PHE A 39 -0.587 -2.844 -2.011 1.00 1.42 H new ATOM 0 HD2 PHE A 39 -0.428 0.140 1.081 1.00 1.45 H new ATOM 0 HE1 PHE A 39 -3.031 -3.104 -1.648 1.00 1.42 H new ATOM 0 HE2 PHE A 39 -2.868 -0.137 1.463 1.00 1.49 H new ATOM 0 HZ PHE A 39 -4.185 -1.656 0.006 1.00 0.42 H new ATOM 602 N HIS A 40 3.357 -2.582 -2.104 1.00 0.27 N ATOM 603 CA HIS A 40 4.687 -2.343 -2.661 1.00 0.30 C ATOM 604 C HIS A 40 5.270 -1.095 -2.020 1.00 0.26 C ATOM 605 O HIS A 40 4.550 -0.133 -1.777 1.00 0.22 O ATOM 606 CB HIS A 40 4.659 -2.067 -4.167 1.00 0.40 C ATOM 607 CG HIS A 40 4.467 -3.205 -5.122 1.00 0.38 C ATOM 608 ND1 HIS A 40 3.414 -3.272 -6.037 1.00 0.42 N ATOM 609 CD2 HIS A 40 5.448 -4.089 -5.477 1.00 0.46 C ATOM 610 CE1 HIS A 40 3.792 -4.189 -6.947 1.00 0.52 C ATOM 611 NE2 HIS A 40 4.992 -4.712 -6.617 1.00 0.55 N ATOM 0 H HIS A 40 2.602 -2.582 -2.789 1.00 0.27 H new ATOM 0 HA HIS A 40 5.271 -3.242 -2.467 1.00 0.30 H new ATOM 0 HB2 HIS A 40 3.862 -1.347 -4.352 1.00 0.40 H new ATOM 0 HB3 HIS A 40 5.598 -1.577 -4.427 1.00 0.40 H new ATOM 0 HD1 HIS A 40 2.544 -2.740 -6.019 1.00 0.42 H new ATOM 0 HD2 HIS A 40 6.385 -4.262 -4.969 1.00 0.46 H new ATOM 0 HE1 HIS A 40 3.217 -4.467 -7.818 1.00 0.52 H new ATOM 619 N GLN A 41 6.590 -1.069 -1.864 1.00 0.30 N ATOM 620 CA GLN A 41 7.308 0.113 -1.433 1.00 0.30 C ATOM 621 C GLN A 41 7.093 1.232 -2.436 1.00 0.29 C ATOM 622 O GLN A 41 6.586 2.294 -2.094 1.00 0.28 O ATOM 623 CB GLN A 41 8.796 -0.248 -1.294 1.00 0.33 C ATOM 624 CG GLN A 41 9.711 0.906 -0.861 1.00 0.45 C ATOM 625 CD GLN A 41 10.726 1.239 -1.955 1.00 1.15 C ATOM 626 OE1 GLN A 41 10.700 2.327 -2.516 1.00 2.20 O ATOM 627 NE2 GLN A 41 11.600 0.295 -2.289 1.00 1.78 N ATOM 0 H GLN A 41 7.190 -1.876 -2.036 1.00 0.30 H new ATOM 0 HA GLN A 41 6.940 0.462 -0.468 1.00 0.30 H new ATOM 0 HB2 GLN A 41 8.891 -1.057 -0.570 1.00 0.33 H new ATOM 0 HB3 GLN A 41 9.151 -0.633 -2.250 1.00 0.33 H new ATOM 0 HG2 GLN A 41 9.110 1.787 -0.637 1.00 0.45 H new ATOM 0 HG3 GLN A 41 10.235 0.636 0.056 1.00 0.45 H new ATOM 0 HE21 GLN A 41 11.594 -0.601 -1.801 1.00 1.78 H new ATOM 0 HE22 GLN A 41 12.276 0.466 -3.033 1.00 1.78 H new ATOM 636 N VAL A 42 7.425 0.970 -3.697 1.00 0.31 N ATOM 637 CA VAL A 42 7.300 1.991 -4.732 1.00 0.34 C ATOM 638 C VAL A 42 5.861 2.491 -4.856 1.00 0.33 C ATOM 639 O VAL A 42 5.625 3.628 -5.260 1.00 0.37 O ATOM 640 CB VAL A 42 7.884 1.474 -6.058 1.00 0.40 C ATOM 641 CG1 VAL A 42 6.844 1.094 -7.121 1.00 0.44 C ATOM 642 CG2 VAL A 42 8.852 2.507 -6.642 1.00 0.49 C ATOM 0 H VAL A 42 7.778 0.071 -4.024 1.00 0.31 H new ATOM 0 HA VAL A 42 7.886 2.864 -4.444 1.00 0.34 H new ATOM 0 HB VAL A 42 8.399 0.549 -5.801 1.00 0.40 H new ATOM 0 HG11 VAL A 42 7.353 0.742 -8.018 1.00 0.44 H new ATOM 0 HG12 VAL A 42 6.201 0.303 -6.734 1.00 0.44 H new ATOM 0 HG13 VAL A 42 6.239 1.967 -7.366 1.00 0.44 H new ATOM 0 HG21 VAL A 42 9.261 2.133 -7.581 1.00 0.49 H new ATOM 0 HG22 VAL A 42 8.321 3.441 -6.824 1.00 0.49 H new ATOM 0 HG23 VAL A 42 9.665 2.683 -5.937 1.00 0.49 H new ATOM 652 N CYS A 43 4.891 1.648 -4.494 1.00 0.29 N ATOM 653 CA CYS A 43 3.508 2.083 -4.557 1.00 0.28 C ATOM 654 C CYS A 43 3.199 2.970 -3.367 1.00 0.26 C ATOM 655 O CYS A 43 2.445 3.918 -3.516 1.00 0.28 O ATOM 656 CB CYS A 43 2.562 0.903 -4.443 1.00 0.27 C ATOM 657 SG CYS A 43 2.450 0.034 -6.042 1.00 0.32 S ATOM 0 H CYS A 43 5.036 0.693 -4.166 1.00 0.29 H new ATOM 0 HA CYS A 43 3.376 2.601 -5.507 1.00 0.28 H new ATOM 0 HB2 CYS A 43 2.914 0.218 -3.672 1.00 0.27 H new ATOM 0 HB3 CYS A 43 1.574 1.247 -4.137 1.00 0.27 H new ATOM 0 HG CYS A 43 1.210 -0.000 -6.431 1.00 0.32 H new ATOM 662 N VAL A 44 3.694 2.643 -2.173 1.00 0.24 N ATOM 663 CA VAL A 44 3.376 3.399 -0.978 1.00 0.24 C ATOM 664 C VAL A 44 3.790 4.853 -1.180 1.00 0.27 C ATOM 665 O VAL A 44 3.168 5.750 -0.622 1.00 0.26 O ATOM 666 CB VAL A 44 4.041 2.722 0.234 1.00 0.27 C ATOM 667 CG1 VAL A 44 5.313 3.408 0.733 1.00 0.31 C ATOM 668 CG2 VAL A 44 3.033 2.610 1.372 1.00 0.27 C ATOM 0 H VAL A 44 4.320 1.853 -2.015 1.00 0.24 H new ATOM 0 HA VAL A 44 2.304 3.408 -0.781 1.00 0.24 H new ATOM 0 HB VAL A 44 4.357 1.737 -0.111 1.00 0.27 H new ATOM 0 HG11 VAL A 44 5.710 2.861 1.588 1.00 0.31 H new ATOM 0 HG12 VAL A 44 6.055 3.423 -0.065 1.00 0.31 H new ATOM 0 HG13 VAL A 44 5.082 4.430 1.032 1.00 0.31 H new ATOM 0 HG21 VAL A 44 3.505 2.131 2.230 1.00 0.27 H new ATOM 0 HG22 VAL A 44 2.692 3.606 1.655 1.00 0.27 H new ATOM 0 HG23 VAL A 44 2.181 2.013 1.046 1.00 0.27 H new ATOM 678 N ASP A 45 4.826 5.055 -1.996 1.00 0.30 N ATOM 679 CA ASP A 45 5.338 6.373 -2.359 1.00 0.37 C ATOM 680 C ASP A 45 4.330 7.119 -3.229 1.00 0.37 C ATOM 681 O ASP A 45 3.680 8.051 -2.760 1.00 0.38 O ATOM 682 CB ASP A 45 6.687 6.241 -3.077 1.00 0.46 C ATOM 683 CG ASP A 45 7.094 7.576 -3.699 1.00 0.67 C ATOM 684 OD1 ASP A 45 7.514 8.457 -2.923 1.00 1.47 O ATOM 685 OD2 ASP A 45 6.927 7.702 -4.933 1.00 2.15 O ATOM 0 H ASP A 45 5.342 4.290 -2.431 1.00 0.30 H new ATOM 0 HA ASP A 45 5.490 6.951 -1.447 1.00 0.37 H new ATOM 0 HB2 ASP A 45 7.451 5.914 -2.372 1.00 0.46 H new ATOM 0 HB3 ASP A 45 6.620 5.477 -3.852 1.00 0.46 H new ATOM 690 N GLN A 46 4.168 6.715 -4.494 1.00 0.40 N ATOM 691 CA GLN A 46 3.303 7.449 -5.414 1.00 0.44 C ATOM 692 C GLN A 46 1.874 7.527 -4.875 1.00 0.41 C ATOM 693 O GLN A 46 1.133 8.469 -5.156 1.00 0.46 O ATOM 694 CB GLN A 46 3.327 6.814 -6.809 1.00 0.50 C ATOM 695 CG GLN A 46 4.742 6.823 -7.400 1.00 1.16 C ATOM 696 CD GLN A 46 4.699 6.642 -8.914 1.00 1.43 C ATOM 697 OE1 GLN A 46 4.209 5.641 -9.423 1.00 1.72 O ATOM 698 NE2 GLN A 46 5.192 7.617 -9.669 1.00 2.59 N ATOM 0 H GLN A 46 4.620 5.894 -4.897 1.00 0.40 H new ATOM 0 HA GLN A 46 3.687 8.466 -5.499 1.00 0.44 H new ATOM 0 HB2 GLN A 46 2.961 5.789 -6.751 1.00 0.50 H new ATOM 0 HB3 GLN A 46 2.651 7.357 -7.470 1.00 0.50 H new ATOM 0 HG2 GLN A 46 5.237 7.763 -7.156 1.00 1.16 H new ATOM 0 HG3 GLN A 46 5.334 6.025 -6.951 1.00 1.16 H new ATOM 0 HE21 GLN A 46 5.597 8.445 -9.232 1.00 2.59 H new ATOM 0 HE22 GLN A 46 5.166 7.538 -10.686 1.00 2.59 H new ATOM 707 N TRP A 47 1.485 6.541 -4.072 1.00 0.36 N ATOM 708 CA TRP A 47 0.241 6.570 -3.348 1.00 0.33 C ATOM 709 C TRP A 47 0.201 7.749 -2.399 1.00 0.34 C ATOM 710 O TRP A 47 -0.686 8.577 -2.532 1.00 0.39 O ATOM 711 CB TRP A 47 0.016 5.265 -2.594 1.00 0.28 C ATOM 712 CG TRP A 47 -1.330 5.189 -1.966 1.00 0.28 C ATOM 713 CD1 TRP A 47 -1.594 4.946 -0.663 1.00 0.32 C ATOM 714 CD2 TRP A 47 -2.617 5.395 -2.616 1.00 0.31 C ATOM 715 NE1 TRP A 47 -2.960 4.955 -0.473 1.00 0.35 N ATOM 716 CE2 TRP A 47 -3.631 5.192 -1.647 1.00 0.34 C ATOM 717 CE3 TRP A 47 -3.039 5.719 -3.923 1.00 0.37 C ATOM 718 CZ2 TRP A 47 -4.989 5.265 -1.959 1.00 0.40 C ATOM 719 CZ3 TRP A 47 -4.401 5.873 -4.230 1.00 0.43 C ATOM 720 CH2 TRP A 47 -5.384 5.623 -3.257 1.00 0.44 C ATOM 0 H TRP A 47 2.036 5.698 -3.912 1.00 0.36 H new ATOM 0 HA TRP A 47 -0.566 6.684 -4.072 1.00 0.33 H new ATOM 0 HB2 TRP A 47 0.140 4.428 -3.281 1.00 0.28 H new ATOM 0 HB3 TRP A 47 0.779 5.160 -1.822 1.00 0.28 H new ATOM 0 HD1 TRP A 47 -0.855 4.773 0.105 1.00 0.32 H new ATOM 0 HE1 TRP A 47 -3.415 4.804 0.427 1.00 0.35 H new ATOM 0 HE3 TRP A 47 -2.302 5.851 -4.701 1.00 0.37 H new ATOM 0 HZ2 TRP A 47 -5.732 5.047 -1.206 1.00 0.40 H new ATOM 0 HZ3 TRP A 47 -4.695 6.186 -5.221 1.00 0.43 H new ATOM 0 HH2 TRP A 47 -6.432 5.706 -3.506 1.00 0.44 H new ATOM 731 N LEU A 48 1.148 7.843 -1.466 1.00 0.32 N ATOM 732 CA LEU A 48 1.239 8.922 -0.496 1.00 0.34 C ATOM 733 C LEU A 48 1.136 10.293 -1.158 1.00 0.41 C ATOM 734 O LEU A 48 0.491 11.198 -0.627 1.00 0.55 O ATOM 735 CB LEU A 48 2.553 8.784 0.291 1.00 0.32 C ATOM 736 CG LEU A 48 2.332 8.249 1.710 1.00 0.35 C ATOM 737 CD1 LEU A 48 3.692 8.007 2.365 1.00 0.45 C ATOM 738 CD2 LEU A 48 1.539 9.233 2.577 1.00 0.45 C ATOM 0 H LEU A 48 1.890 7.150 -1.365 1.00 0.32 H new ATOM 0 HA LEU A 48 0.396 8.845 0.190 1.00 0.34 H new ATOM 0 HB2 LEU A 48 3.226 8.115 -0.246 1.00 0.32 H new ATOM 0 HB3 LEU A 48 3.045 9.755 0.345 1.00 0.32 H new ATOM 0 HG LEU A 48 1.759 7.325 1.634 1.00 0.35 H new ATOM 0 HD11 LEU A 48 3.546 7.626 3.376 1.00 0.45 H new ATOM 0 HD12 LEU A 48 4.253 7.278 1.780 1.00 0.45 H new ATOM 0 HD13 LEU A 48 4.247 8.944 2.407 1.00 0.45 H new ATOM 0 HD21 LEU A 48 1.406 8.814 3.574 1.00 0.45 H new ATOM 0 HD22 LEU A 48 2.083 10.175 2.649 1.00 0.45 H new ATOM 0 HD23 LEU A 48 0.563 9.412 2.125 1.00 0.45 H new ATOM 750 N ILE A 49 1.770 10.454 -2.320 1.00 0.36 N ATOM 751 CA ILE A 49 1.683 11.666 -3.111 1.00 0.42 C ATOM 752 C ILE A 49 0.206 11.965 -3.420 1.00 0.45 C ATOM 753 O ILE A 49 -0.270 13.081 -3.195 1.00 0.65 O ATOM 754 CB ILE A 49 2.566 11.505 -4.361 1.00 0.46 C ATOM 755 CG1 ILE A 49 4.037 11.231 -4.015 1.00 0.55 C ATOM 756 CG2 ILE A 49 2.446 12.703 -5.302 1.00 0.54 C ATOM 757 CD1 ILE A 49 4.761 12.447 -3.466 1.00 0.73 C ATOM 0 H ILE A 49 2.362 9.735 -2.736 1.00 0.36 H new ATOM 0 HA ILE A 49 2.062 12.532 -2.568 1.00 0.42 H new ATOM 0 HB ILE A 49 2.188 10.626 -4.883 1.00 0.46 H new ATOM 0 HG12 ILE A 49 4.087 10.426 -3.282 1.00 0.55 H new ATOM 0 HG13 ILE A 49 4.554 10.881 -4.909 1.00 0.55 H new ATOM 0 HG21 ILE A 49 3.085 12.548 -6.171 1.00 0.54 H new ATOM 0 HG22 ILE A 49 1.411 12.808 -5.627 1.00 0.54 H new ATOM 0 HG23 ILE A 49 2.756 13.608 -4.780 1.00 0.54 H new ATOM 0 HD11 ILE A 49 5.795 12.185 -3.242 1.00 0.73 H new ATOM 0 HD12 ILE A 49 4.742 13.247 -4.206 1.00 0.73 H new ATOM 0 HD13 ILE A 49 4.267 12.784 -2.555 1.00 0.73 H new ATOM 769 N THR A 50 -0.535 10.971 -3.916 1.00 0.46 N ATOM 770 CA THR A 50 -1.923 11.085 -4.303 1.00 0.62 C ATOM 771 C THR A 50 -2.809 11.092 -3.043 1.00 0.46 C ATOM 772 O THR A 50 -3.277 12.153 -2.624 1.00 0.49 O ATOM 773 CB THR A 50 -2.171 9.971 -5.342 1.00 0.83 C ATOM 774 OG1 THR A 50 -2.005 10.526 -6.627 1.00 1.91 O ATOM 775 CG2 THR A 50 -3.523 9.287 -5.268 1.00 2.42 C ATOM 0 H THR A 50 -0.160 10.033 -4.060 1.00 0.46 H new ATOM 0 HA THR A 50 -2.188 12.024 -4.789 1.00 0.62 H new ATOM 0 HB THR A 50 -1.448 9.187 -5.118 1.00 0.83 H new ATOM 0 HG1 THR A 50 -2.156 9.834 -7.304 1.00 1.91 H new ATOM 0 HG21 THR A 50 -3.587 8.523 -6.043 1.00 2.42 H new ATOM 0 HG22 THR A 50 -3.642 8.822 -4.289 1.00 2.42 H new ATOM 0 HG23 THR A 50 -4.312 10.024 -5.418 1.00 2.42 H new ATOM 783 N ASN A 51 -3.027 9.953 -2.390 1.00 0.36 N ATOM 784 CA ASN A 51 -3.876 9.825 -1.219 1.00 0.31 C ATOM 785 C ASN A 51 -3.009 9.768 0.029 1.00 0.42 C ATOM 786 O ASN A 51 -2.177 8.880 0.182 1.00 0.96 O ATOM 787 CB ASN A 51 -4.698 8.536 -1.316 1.00 0.66 C ATOM 788 CG ASN A 51 -6.041 8.773 -1.986 1.00 1.83 C ATOM 789 OD1 ASN A 51 -6.127 9.420 -3.020 1.00 2.97 O ATOM 790 ND2 ASN A 51 -7.122 8.284 -1.392 1.00 2.51 N ATOM 0 H ASN A 51 -2.603 9.070 -2.674 1.00 0.36 H new ATOM 0 HA ASN A 51 -4.547 10.683 -1.166 1.00 0.31 H new ATOM 0 HB2 ASN A 51 -4.138 7.789 -1.878 1.00 0.66 H new ATOM 0 HB3 ASN A 51 -4.857 8.130 -0.317 1.00 0.66 H new ATOM 0 HD21 ASN A 51 -8.044 8.446 -1.798 1.00 2.51 H new ATOM 0 HD22 ASN A 51 -7.031 7.747 -0.530 1.00 2.51 H new ATOM 797 N LYS A 52 -3.273 10.658 0.983 1.00 0.41 N ATOM 798 CA LYS A 52 -2.545 10.693 2.250 1.00 0.56 C ATOM 799 C LYS A 52 -3.360 9.952 3.311 1.00 0.51 C ATOM 800 O LYS A 52 -3.345 10.295 4.487 1.00 0.52 O ATOM 801 CB LYS A 52 -2.264 12.161 2.608 1.00 0.85 C ATOM 802 CG LYS A 52 -1.360 12.783 1.527 1.00 1.97 C ATOM 803 CD LYS A 52 -1.659 14.261 1.248 1.00 2.48 C ATOM 804 CE LYS A 52 -1.184 14.626 -0.167 1.00 3.90 C ATOM 805 NZ LYS A 52 -2.051 14.060 -1.225 1.00 5.31 N ATOM 0 H LYS A 52 -3.995 11.373 0.900 1.00 0.41 H new ATOM 0 HA LYS A 52 -1.582 10.186 2.182 1.00 0.56 H new ATOM 0 HB2 LYS A 52 -3.200 12.716 2.680 1.00 0.85 H new ATOM 0 HB3 LYS A 52 -1.781 12.224 3.583 1.00 0.85 H new ATOM 0 HG2 LYS A 52 -0.319 12.684 1.835 1.00 1.97 H new ATOM 0 HG3 LYS A 52 -1.473 12.218 0.602 1.00 1.97 H new ATOM 0 HD2 LYS A 52 -2.728 14.450 1.343 1.00 2.48 H new ATOM 0 HD3 LYS A 52 -1.157 14.889 1.984 1.00 2.48 H new ATOM 0 HE2 LYS A 52 -1.156 15.711 -0.268 1.00 3.90 H new ATOM 0 HE3 LYS A 52 -0.165 14.267 -0.308 1.00 3.90 H new ATOM 0 HZ1 LYS A 52 -1.461 13.706 -2.005 1.00 5.31 H new ATOM 0 HZ2 LYS A 52 -2.612 13.277 -0.832 1.00 5.31 H new ATOM 0 HZ3 LYS A 52 -2.690 14.799 -1.582 1.00 5.31 H new ATOM 819 N LYS A 53 -4.103 8.935 2.874 1.00 0.52 N ATOM 820 CA LYS A 53 -5.035 8.164 3.667 1.00 0.45 C ATOM 821 C LYS A 53 -4.910 6.730 3.197 1.00 0.43 C ATOM 822 O LYS A 53 -4.433 6.463 2.091 1.00 0.52 O ATOM 823 CB LYS A 53 -6.469 8.663 3.459 1.00 0.51 C ATOM 824 CG LYS A 53 -6.597 10.178 3.662 1.00 0.65 C ATOM 825 CD LYS A 53 -8.062 10.624 3.706 1.00 0.97 C ATOM 826 CE LYS A 53 -8.684 10.267 5.062 1.00 2.26 C ATOM 827 NZ LYS A 53 -9.034 11.476 5.836 1.00 3.12 N ATOM 0 H LYS A 53 -4.062 8.618 1.905 1.00 0.52 H new ATOM 0 HA LYS A 53 -4.812 8.258 4.730 1.00 0.45 H new ATOM 0 HB2 LYS A 53 -6.798 8.405 2.452 1.00 0.51 H new ATOM 0 HB3 LYS A 53 -7.134 8.149 4.153 1.00 0.51 H new ATOM 0 HG2 LYS A 53 -6.102 10.464 4.590 1.00 0.65 H new ATOM 0 HG3 LYS A 53 -6.083 10.698 2.854 1.00 0.65 H new ATOM 0 HD2 LYS A 53 -8.128 11.699 3.539 1.00 0.97 H new ATOM 0 HD3 LYS A 53 -8.621 10.142 2.903 1.00 0.97 H new ATOM 0 HE2 LYS A 53 -9.578 9.663 4.905 1.00 2.26 H new ATOM 0 HE3 LYS A 53 -7.985 9.658 5.635 1.00 2.26 H new ATOM 0 HZ1 LYS A 53 -8.832 11.314 6.843 1.00 3.12 H new ATOM 0 HZ2 LYS A 53 -8.471 12.281 5.495 1.00 3.12 H new ATOM 0 HZ3 LYS A 53 -10.046 11.685 5.715 1.00 3.12 H new ATOM 841 N CYS A 54 -5.343 5.808 4.040 1.00 0.36 N ATOM 842 CA CYS A 54 -5.171 4.401 3.752 1.00 0.33 C ATOM 843 C CYS A 54 -6.106 4.040 2.591 1.00 0.33 C ATOM 844 O CYS A 54 -7.244 4.504 2.580 1.00 0.38 O ATOM 845 CB CYS A 54 -5.576 3.667 5.020 1.00 0.40 C ATOM 846 SG CYS A 54 -5.140 1.916 4.916 1.00 0.55 S ATOM 0 H CYS A 54 -5.813 6.010 4.923 1.00 0.36 H new ATOM 0 HA CYS A 54 -4.151 4.140 3.469 1.00 0.33 H new ATOM 0 HB2 CYS A 54 -5.082 4.119 5.880 1.00 0.40 H new ATOM 0 HB3 CYS A 54 -6.650 3.770 5.178 1.00 0.40 H new ATOM 0 HG CYS A 54 -5.148 1.395 6.107 1.00 0.55 H new ATOM 851 N PRO A 55 -5.694 3.203 1.630 1.00 0.34 N ATOM 852 CA PRO A 55 -6.555 2.816 0.526 1.00 0.38 C ATOM 853 C PRO A 55 -7.635 1.825 0.972 1.00 0.41 C ATOM 854 O PRO A 55 -8.604 1.628 0.246 1.00 0.60 O ATOM 855 CB PRO A 55 -5.612 2.185 -0.497 1.00 0.43 C ATOM 856 CG PRO A 55 -4.548 1.552 0.373 1.00 0.60 C ATOM 857 CD PRO A 55 -4.424 2.506 1.554 1.00 0.39 C ATOM 0 HA PRO A 55 -7.097 3.668 0.116 1.00 0.38 H new ATOM 0 HB2 PRO A 55 -6.122 1.446 -1.115 1.00 0.43 H new ATOM 0 HB3 PRO A 55 -5.192 2.930 -1.173 1.00 0.43 H new ATOM 0 HG2 PRO A 55 -4.839 0.552 0.696 1.00 0.60 H new ATOM 0 HG3 PRO A 55 -3.603 1.452 -0.161 1.00 0.60 H new ATOM 0 HD2 PRO A 55 -4.220 1.963 2.477 1.00 0.39 H new ATOM 0 HD3 PRO A 55 -3.601 3.206 1.407 1.00 0.39 H new ATOM 865 N ILE A 56 -7.478 1.186 2.140 1.00 0.41 N ATOM 866 CA ILE A 56 -8.453 0.243 2.668 1.00 0.47 C ATOM 867 C ILE A 56 -9.254 0.941 3.755 1.00 0.52 C ATOM 868 O ILE A 56 -10.417 1.271 3.545 1.00 0.65 O ATOM 869 CB ILE A 56 -7.745 -1.019 3.173 1.00 0.47 C ATOM 870 CG1 ILE A 56 -7.117 -1.773 1.989 1.00 0.52 C ATOM 871 CG2 ILE A 56 -8.699 -1.967 3.910 1.00 0.57 C ATOM 872 CD1 ILE A 56 -5.637 -1.986 2.268 1.00 0.79 C ATOM 0 H ILE A 56 -6.665 1.315 2.742 1.00 0.41 H new ATOM 0 HA ILE A 56 -9.144 -0.081 1.889 1.00 0.47 H new ATOM 0 HB ILE A 56 -6.978 -0.695 3.876 1.00 0.47 H new ATOM 0 HG12 ILE A 56 -7.615 -2.732 1.846 1.00 0.52 H new ATOM 0 HG13 ILE A 56 -7.249 -1.205 1.068 1.00 0.52 H new ATOM 0 HG21 ILE A 56 -8.150 -2.846 4.248 1.00 0.57 H new ATOM 0 HG22 ILE A 56 -9.128 -1.454 4.771 1.00 0.57 H new ATOM 0 HG23 ILE A 56 -9.498 -2.276 3.236 1.00 0.57 H new ATOM 0 HD11 ILE A 56 -5.183 -2.520 1.434 1.00 0.79 H new ATOM 0 HD12 ILE A 56 -5.147 -1.020 2.390 1.00 0.79 H new ATOM 0 HD13 ILE A 56 -5.519 -2.571 3.180 1.00 0.79 H new ATOM 884 N CYS A 57 -8.639 1.185 4.919 1.00 0.49 N ATOM 885 CA CYS A 57 -9.363 1.746 6.049 1.00 0.55 C ATOM 886 C CYS A 57 -9.827 3.183 5.750 1.00 0.46 C ATOM 887 O CYS A 57 -10.725 3.682 6.419 1.00 0.51 O ATOM 888 CB CYS A 57 -8.528 1.622 7.340 1.00 0.65 C ATOM 889 SG CYS A 57 -6.796 2.188 7.215 1.00 0.65 S ATOM 0 H CYS A 57 -7.651 1.002 5.095 1.00 0.49 H new ATOM 0 HA CYS A 57 -10.273 1.169 6.214 1.00 0.55 H new ATOM 0 HB2 CYS A 57 -9.022 2.192 8.127 1.00 0.65 H new ATOM 0 HB3 CYS A 57 -8.529 0.578 7.653 1.00 0.65 H new ATOM 0 HG CYS A 57 -6.373 2.026 5.996 1.00 0.65 H new ATOM 894 N ARG A 58 -9.269 3.849 4.727 1.00 0.43 N ATOM 895 CA ARG A 58 -9.755 5.142 4.240 1.00 0.48 C ATOM 896 C ARG A 58 -9.532 6.258 5.265 1.00 0.53 C ATOM 897 O ARG A 58 -10.160 7.315 5.185 1.00 0.70 O ATOM 898 CB ARG A 58 -11.216 4.977 3.771 1.00 0.53 C ATOM 899 CG ARG A 58 -11.535 5.733 2.475 1.00 0.71 C ATOM 900 CD ARG A 58 -11.437 7.243 2.673 1.00 1.64 C ATOM 901 NE ARG A 58 -11.939 7.988 1.510 1.00 2.17 N ATOM 902 CZ ARG A 58 -12.270 9.285 1.534 1.00 3.00 C ATOM 903 NH1 ARG A 58 -12.174 9.972 2.673 1.00 3.96 N ATOM 904 NH2 ARG A 58 -12.696 9.890 0.425 1.00 3.39 N ATOM 0 H ARG A 58 -8.461 3.499 4.213 1.00 0.43 H new ATOM 0 HA ARG A 58 -9.174 5.465 3.376 1.00 0.48 H new ATOM 0 HB2 ARG A 58 -11.424 3.917 3.624 1.00 0.53 H new ATOM 0 HB3 ARG A 58 -11.883 5.326 4.559 1.00 0.53 H new ATOM 0 HG2 ARG A 58 -10.845 5.422 1.691 1.00 0.71 H new ATOM 0 HG3 ARG A 58 -12.538 5.473 2.138 1.00 0.71 H new ATOM 0 HD2 ARG A 58 -12.004 7.529 3.559 1.00 1.64 H new ATOM 0 HD3 ARG A 58 -10.398 7.517 2.857 1.00 1.64 H new ATOM 0 HE ARG A 58 -12.042 7.485 0.629 1.00 2.17 H new ATOM 0 HH11 ARG A 58 -11.849 9.509 3.522 1.00 3.96 H new ATOM 0 HH12 ARG A 58 -12.425 10.960 2.695 1.00 3.96 H new ATOM 0 HH21 ARG A 58 -12.771 9.365 -0.446 1.00 3.39 H new ATOM 0 HH22 ARG A 58 -12.947 10.878 0.448 1.00 3.39 H new ATOM 918 N VAL A 59 -8.572 6.085 6.177 1.00 0.45 N ATOM 919 CA VAL A 59 -8.271 7.071 7.205 1.00 0.50 C ATOM 920 C VAL A 59 -6.852 7.560 7.061 1.00 0.46 C ATOM 921 O VAL A 59 -5.984 6.847 6.577 1.00 0.41 O ATOM 922 CB VAL A 59 -8.470 6.517 8.615 1.00 0.54 C ATOM 923 CG1 VAL A 59 -9.735 5.679 8.668 1.00 0.57 C ATOM 924 CG2 VAL A 59 -7.300 5.683 9.139 1.00 0.52 C ATOM 0 H VAL A 59 -7.983 5.253 6.219 1.00 0.45 H new ATOM 0 HA VAL A 59 -8.968 7.897 7.065 1.00 0.50 H new ATOM 0 HB VAL A 59 -8.544 7.390 9.263 1.00 0.54 H new ATOM 0 HG11 VAL A 59 -9.870 5.287 9.676 1.00 0.57 H new ATOM 0 HG12 VAL A 59 -10.592 6.297 8.401 1.00 0.57 H new ATOM 0 HG13 VAL A 59 -9.652 4.850 7.965 1.00 0.57 H new ATOM 0 HG21 VAL A 59 -7.526 5.330 10.145 1.00 0.52 H new ATOM 0 HG22 VAL A 59 -7.140 4.828 8.482 1.00 0.52 H new ATOM 0 HG23 VAL A 59 -6.399 6.296 9.164 1.00 0.52 H new ATOM 934 N ASP A 60 -6.589 8.772 7.509 1.00 0.50 N ATOM 935 CA ASP A 60 -5.259 9.312 7.472 1.00 0.48 C ATOM 936 C ASP A 60 -4.432 8.491 8.434 1.00 0.47 C ATOM 937 O ASP A 60 -4.802 8.350 9.597 1.00 0.57 O ATOM 938 CB ASP A 60 -5.246 10.779 7.918 1.00 0.59 C ATOM 939 CG ASP A 60 -6.464 11.558 7.419 1.00 0.75 C ATOM 940 OD1 ASP A 60 -7.561 11.343 7.991 1.00 1.96 O ATOM 941 OD2 ASP A 60 -6.387 12.238 6.373 1.00 1.43 O ATOM 0 H ASP A 60 -7.290 9.399 7.904 1.00 0.50 H new ATOM 0 HA ASP A 60 -4.864 9.272 6.457 1.00 0.48 H new ATOM 0 HB2 ASP A 60 -5.212 10.823 9.007 1.00 0.59 H new ATOM 0 HB3 ASP A 60 -4.338 11.258 7.551 1.00 0.59 H new ATOM 946 N ILE A 61 -3.335 7.927 7.941 1.00 0.44 N ATOM 947 CA ILE A 61 -2.492 7.060 8.727 1.00 0.50 C ATOM 948 C ILE A 61 -2.095 7.734 10.043 1.00 0.59 C ATOM 949 O ILE A 61 -2.066 7.091 11.089 1.00 0.64 O ATOM 950 CB ILE A 61 -1.297 6.598 7.891 1.00 0.55 C ATOM 951 CG1 ILE A 61 -1.767 6.057 6.527 1.00 0.55 C ATOM 952 CG2 ILE A 61 -0.597 5.487 8.660 1.00 0.67 C ATOM 953 CD1 ILE A 61 -1.504 7.067 5.410 1.00 0.57 C ATOM 0 H ILE A 61 -3.012 8.064 6.983 1.00 0.44 H new ATOM 0 HA ILE A 61 -3.045 6.164 9.008 1.00 0.50 H new ATOM 0 HB ILE A 61 -0.624 7.436 7.712 1.00 0.55 H new ATOM 0 HG12 ILE A 61 -1.250 5.123 6.306 1.00 0.55 H new ATOM 0 HG13 ILE A 61 -2.832 5.829 6.571 1.00 0.55 H new ATOM 0 HG21 ILE A 61 0.262 5.135 8.089 1.00 0.67 H new ATOM 0 HG22 ILE A 61 -0.260 5.868 9.624 1.00 0.67 H new ATOM 0 HG23 ILE A 61 -1.291 4.661 8.818 1.00 0.67 H new ATOM 0 HD11 ILE A 61 -1.846 6.656 4.460 1.00 0.57 H new ATOM 0 HD12 ILE A 61 -2.042 7.991 5.621 1.00 0.57 H new ATOM 0 HD13 ILE A 61 -0.436 7.275 5.351 1.00 0.57 H new