USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 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 36 CYS SG : rot 156:sc= 1.8 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 154:sc= 0.63 (180deg=0.358) USER MOD Set 1.3: A 39 CYS SG : rot -54:sc= 0.249 USER MOD Set 1.4: A 44 HIS : no HE2:sc= 0.0762 K(o=2.8,f=-0.14!) USER MOD Set 1.5: A 49 CYS SG : rot 180:sc= 0.0799 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 1.25 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.422 K(o=4.2,f=2.3) USER MOD Set 2.3: A 18 CYS SG : rot 180:sc= 1.09 USER MOD Set 2.4: A 20 LYS NZ :NH3+ 149:sc= 1.55 (180deg=0.123) USER MOD Set 2.5: A 23 HIS : no HD1:sc= -0.381 X(o=4.2,f=3.7) USER MOD Set 2.6: A 28 CYS SG : rot 180:sc= 0.307 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= 1.12 (180deg=0.789) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.324 K(o=0.32,f=-5.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 159:sc= 1.14 (180deg=0.814) USER MOD Single : A 45 GLN : amide:sc= -0.336 K(o=-0.34,f=-1.5) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 13 3.363 -3.620 29.982 1.00 0.00 N ATOM 218 CA VAL A 13 1.941 -3.227 30.064 1.00 0.00 C ATOM 219 C VAL A 13 1.539 -2.440 28.809 1.00 0.00 C ATOM 220 O VAL A 13 2.373 -1.737 28.241 1.00 0.00 O ATOM 221 CB VAL A 13 1.664 -2.448 31.373 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.241 -1.020 31.380 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.168 -2.406 31.702 1.00 0.00 C ATOM 0 HA VAL A 13 1.319 -4.121 30.097 1.00 0.00 H new ATOM 0 HB VAL A 13 2.188 -3.007 32.149 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.007 -0.538 32.329 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.323 -1.064 31.253 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.803 -0.446 30.563 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.014 -1.851 32.627 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.369 -1.915 30.891 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.207 -3.422 31.822 1.00 0.00 H new ATOM 233 N LYS A 14 0.283 -2.561 28.359 1.00 0.00 N ATOM 234 CA LYS A 14 -0.195 -1.985 27.092 1.00 0.00 C ATOM 235 C LYS A 14 -1.615 -1.399 27.196 1.00 0.00 C ATOM 236 O LYS A 14 -2.527 -2.059 27.691 1.00 0.00 O ATOM 237 CB LYS A 14 -0.089 -3.100 26.034 1.00 0.00 C ATOM 238 CG LYS A 14 -0.342 -2.680 24.578 1.00 0.00 C ATOM 239 CD LYS A 14 -0.280 -3.921 23.669 1.00 0.00 C ATOM 240 CE LYS A 14 -0.593 -3.602 22.199 1.00 0.00 C ATOM 241 NZ LYS A 14 0.596 -3.138 21.437 1.00 0.00 N ATOM 0 H LYS A 14 -0.440 -3.068 28.870 1.00 0.00 H new ATOM 0 HA LYS A 14 0.420 -1.130 26.811 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.907 -3.538 26.096 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.799 -3.886 26.292 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.317 -2.200 24.491 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.403 -1.948 24.264 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.713 -4.365 23.736 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.987 -4.667 24.032 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.000 -4.492 21.719 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.366 -2.835 22.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.285 -2.613 20.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.173 -2.517 22.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.162 -3.959 21.143 1.00 0.00 H new ATOM 255 N CYS A 15 -1.816 -0.173 26.715 1.00 0.00 N ATOM 256 CA CYS A 15 -3.076 0.582 26.792 1.00 0.00 C ATOM 257 C CYS A 15 -4.240 -0.063 26.027 1.00 0.00 C ATOM 258 O CYS A 15 -4.064 -0.547 24.905 1.00 0.00 O ATOM 259 CB CYS A 15 -2.805 1.985 26.257 1.00 0.00 C ATOM 260 SG CYS A 15 -4.217 3.118 26.246 1.00 0.00 S ATOM 0 H CYS A 15 -1.078 0.347 26.241 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.395 0.598 27.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.010 2.433 26.854 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.427 1.897 25.238 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.846 4.270 25.771 1.00 0.00 H new ATOM 265 N PHE A 16 -5.441 -0.038 26.616 1.00 0.00 N ATOM 266 CA PHE A 16 -6.684 -0.466 25.970 1.00 0.00 C ATOM 267 C PHE A 16 -7.304 0.639 25.084 1.00 0.00 C ATOM 268 O PHE A 16 -8.008 0.319 24.125 1.00 0.00 O ATOM 269 CB PHE A 16 -7.717 -0.872 27.036 1.00 0.00 C ATOM 270 CG PHE A 16 -7.406 -1.980 28.033 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.433 -2.974 27.803 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.204 -2.052 29.190 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.261 -4.014 28.739 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.036 -3.093 30.119 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.058 -4.074 29.895 1.00 0.00 C ATOM 0 H PHE A 16 -5.577 0.287 27.573 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.429 -1.312 25.332 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.952 0.023 27.613 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.627 -1.160 26.509 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.822 -2.939 26.913 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.956 -1.297 29.366 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.510 -4.771 28.566 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.657 -3.138 31.002 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.918 -4.873 30.609 1.00 0.00 H new ATOM 285 N ASN A 17 -7.065 1.924 25.387 1.00 0.00 N ATOM 286 CA ASN A 17 -7.653 3.053 24.654 1.00 0.00 C ATOM 287 C ASN A 17 -6.927 3.307 23.321 1.00 0.00 C ATOM 288 O ASN A 17 -7.563 3.298 22.266 1.00 0.00 O ATOM 289 CB ASN A 17 -7.658 4.318 25.536 1.00 0.00 C ATOM 290 CG ASN A 17 -8.289 5.527 24.835 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.295 5.428 24.142 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.720 6.708 24.982 1.00 0.00 N ATOM 0 H ASN A 17 -6.454 2.210 26.152 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.684 2.796 24.411 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.204 4.112 26.457 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.634 4.562 25.820 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.118 7.527 24.521 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.882 6.803 25.556 1.00 0.00 H new ATOM 299 N CYS A 18 -5.604 3.516 23.354 1.00 0.00 N ATOM 300 CA CYS A 18 -4.805 3.882 22.166 1.00 0.00 C ATOM 301 C CYS A 18 -3.860 2.779 21.654 1.00 0.00 C ATOM 302 O CYS A 18 -3.226 2.955 20.607 1.00 0.00 O ATOM 303 CB CYS A 18 -4.081 5.215 22.403 1.00 0.00 C ATOM 304 SG CYS A 18 -2.479 5.154 23.257 1.00 0.00 S ATOM 0 H CYS A 18 -5.051 3.437 24.207 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.516 4.007 21.349 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.929 5.693 21.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.745 5.862 22.977 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.004 6.358 23.374 1.00 0.00 H new ATOM 309 N GLY A 19 -3.785 1.635 22.350 1.00 0.00 N ATOM 310 CA GLY A 19 -3.120 0.407 21.882 1.00 0.00 C ATOM 311 C GLY A 19 -1.608 0.327 22.110 1.00 0.00 C ATOM 312 O GLY A 19 -0.978 -0.578 21.567 1.00 0.00 O ATOM 0 H GLY A 19 -4.195 1.534 23.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.586 -0.445 22.377 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.311 0.300 20.814 1.00 0.00 H new ATOM 316 N LYS A 20 -1.006 1.250 22.864 1.00 0.00 N ATOM 317 CA LYS A 20 0.459 1.392 22.973 1.00 0.00 C ATOM 318 C LYS A 20 1.030 0.933 24.325 1.00 0.00 C ATOM 319 O LYS A 20 0.405 1.085 25.378 1.00 0.00 O ATOM 320 CB LYS A 20 0.836 2.860 22.717 1.00 0.00 C ATOM 321 CG LYS A 20 0.465 3.332 21.304 1.00 0.00 C ATOM 322 CD LYS A 20 0.710 4.840 21.152 1.00 0.00 C ATOM 323 CE LYS A 20 -0.070 5.422 19.967 1.00 0.00 C ATOM 324 NZ LYS A 20 -1.536 5.380 20.206 1.00 0.00 N ATOM 0 H LYS A 20 -1.521 1.929 23.424 1.00 0.00 H new ATOM 0 HA LYS A 20 0.900 0.735 22.224 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.334 3.492 23.450 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.908 2.987 22.868 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.055 2.787 20.567 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.583 3.107 21.104 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.415 5.351 22.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.775 5.024 21.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.242 6.452 19.795 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.168 4.862 19.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.990 6.181 19.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.922 4.488 19.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.723 5.442 21.227 1.00 0.00 H new ATOM 338 N GLU A 21 2.240 0.380 24.292 1.00 0.00 N ATOM 339 CA GLU A 21 3.035 -0.044 25.438 1.00 0.00 C ATOM 340 C GLU A 21 3.457 1.084 26.392 1.00 0.00 C ATOM 341 O GLU A 21 3.484 2.267 26.042 1.00 0.00 O ATOM 342 CB GLU A 21 4.254 -0.802 24.922 1.00 0.00 C ATOM 343 CG GLU A 21 3.769 -2.125 24.326 1.00 0.00 C ATOM 344 CD GLU A 21 3.639 -2.091 22.799 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.653 -1.497 22.304 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.500 -2.666 22.094 1.00 0.00 O ATOM 0 H GLU A 21 2.720 0.206 23.409 1.00 0.00 H new ATOM 0 HA GLU A 21 2.396 -0.683 26.047 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.778 -0.214 24.169 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.960 -0.985 25.732 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.462 -2.918 24.607 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.802 -2.378 24.760 1.00 0.00 H new ATOM 353 N GLY A 22 3.829 0.675 27.609 1.00 0.00 N ATOM 354 CA GLY A 22 4.469 1.513 28.632 1.00 0.00 C ATOM 355 C GLY A 22 3.509 2.305 29.522 1.00 0.00 C ATOM 356 O GLY A 22 3.972 3.081 30.358 1.00 0.00 O ATOM 0 H GLY A 22 3.688 -0.285 27.922 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.085 0.876 29.267 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.141 2.214 28.136 1.00 0.00 H new ATOM 360 N HIS A 23 2.196 2.123 29.369 1.00 0.00 N ATOM 361 CA HIS A 23 1.155 2.841 30.110 1.00 0.00 C ATOM 362 C HIS A 23 -0.206 2.101 30.082 1.00 0.00 C ATOM 363 O HIS A 23 -0.376 1.098 29.381 1.00 0.00 O ATOM 364 CB HIS A 23 1.074 4.290 29.581 1.00 0.00 C ATOM 365 CG HIS A 23 0.389 4.460 28.257 1.00 0.00 C ATOM 366 ND1 HIS A 23 1.003 4.519 27.032 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.948 4.669 28.052 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.057 4.760 26.108 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.151 4.854 26.680 1.00 0.00 N ATOM 0 H HIS A 23 1.815 1.450 28.704 1.00 0.00 H new ATOM 0 HA HIS A 23 1.424 2.877 31.166 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.553 4.899 30.320 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.087 4.685 29.499 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.712 4.688 28.815 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.245 4.864 25.050 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.040 5.026 26.210 1.00 0.00 H new ATOM 377 N ILE A 24 -1.182 2.616 30.839 1.00 0.00 N ATOM 378 CA ILE A 24 -2.576 2.138 30.894 1.00 0.00 C ATOM 379 C ILE A 24 -3.540 3.302 30.656 1.00 0.00 C ATOM 380 O ILE A 24 -3.176 4.458 30.869 1.00 0.00 O ATOM 381 CB ILE A 24 -2.882 1.445 32.246 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.675 2.368 33.471 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.046 0.162 32.372 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.210 1.771 34.780 1.00 0.00 C ATOM 0 H ILE A 24 -1.019 3.411 31.457 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.713 1.398 30.105 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.942 1.192 32.245 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.611 2.577 33.584 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.170 3.322 33.286 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.264 -0.322 33.324 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.294 -0.516 31.555 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.986 0.412 32.327 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.032 2.469 35.598 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.280 1.587 34.685 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.698 0.832 34.988 1.00 0.00 H new ATOM 396 N ALA A 25 -4.788 3.032 30.274 1.00 0.00 N ATOM 397 CA ALA A 25 -5.755 4.083 29.953 1.00 0.00 C ATOM 398 C ALA A 25 -5.987 5.091 31.103 1.00 0.00 C ATOM 399 O ALA A 25 -6.287 6.257 30.840 1.00 0.00 O ATOM 400 CB ALA A 25 -7.062 3.412 29.514 1.00 0.00 C ATOM 0 H ALA A 25 -5.156 2.086 30.179 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.346 4.686 29.143 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.799 4.177 29.269 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.876 2.793 28.636 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.441 2.789 30.324 1.00 0.00 H new ATOM 406 N LYS A 26 -5.792 4.684 32.363 1.00 0.00 N ATOM 407 CA LYS A 26 -5.877 5.556 33.547 1.00 0.00 C ATOM 408 C LYS A 26 -4.844 6.702 33.545 1.00 0.00 C ATOM 409 O LYS A 26 -5.159 7.808 33.989 1.00 0.00 O ATOM 410 CB LYS A 26 -5.741 4.669 34.799 1.00 0.00 C ATOM 411 CG LYS A 26 -6.163 5.392 36.087 1.00 0.00 C ATOM 412 CD LYS A 26 -6.116 4.434 37.287 1.00 0.00 C ATOM 413 CE LYS A 26 -6.622 5.088 38.584 1.00 0.00 C ATOM 414 NZ LYS A 26 -5.705 6.144 39.093 1.00 0.00 N ATOM 0 H LYS A 26 -5.565 3.717 32.596 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.844 6.060 33.538 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.351 3.774 34.673 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.707 4.339 34.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.503 6.241 36.267 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.171 5.791 35.973 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.720 3.553 37.068 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.092 4.090 37.433 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.606 5.522 38.407 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.745 4.321 39.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.095 6.550 39.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.772 5.728 39.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.606 6.892 38.378 1.00 0.00 H new ATOM 428 N ASN A 27 -3.632 6.454 33.034 1.00 0.00 N ATOM 429 CA ASN A 27 -2.537 7.427 32.925 1.00 0.00 C ATOM 430 C ASN A 27 -2.147 7.778 31.465 1.00 0.00 C ATOM 431 O ASN A 27 -1.200 8.535 31.236 1.00 0.00 O ATOM 432 CB ASN A 27 -1.367 6.962 33.814 1.00 0.00 C ATOM 433 CG ASN A 27 -0.746 5.610 33.467 1.00 0.00 C ATOM 434 OD1 ASN A 27 -0.746 5.153 32.336 1.00 0.00 O ATOM 435 ND2 ASN A 27 -0.194 4.917 34.447 1.00 0.00 N ATOM 0 H ASN A 27 -3.377 5.535 32.671 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.883 8.389 33.303 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.584 7.719 33.771 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.716 6.923 34.846 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.227 4.008 34.255 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.189 5.291 35.396 1.00 0.00 H new ATOM 442 N CYS A 28 -2.907 7.286 30.481 1.00 0.00 N ATOM 443 CA CYS A 28 -2.845 7.667 29.062 1.00 0.00 C ATOM 444 C CYS A 28 -3.091 9.169 28.824 1.00 0.00 C ATOM 445 O CYS A 28 -3.842 9.817 29.564 1.00 0.00 O ATOM 446 CB CYS A 28 -3.885 6.848 28.292 1.00 0.00 C ATOM 447 SG CYS A 28 -3.952 7.164 26.510 1.00 0.00 S ATOM 0 H CYS A 28 -3.618 6.576 30.659 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.835 7.459 28.709 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.679 5.789 28.449 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.869 7.048 28.717 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.865 6.413 25.970 1.00 0.00 H new ATOM 452 N ARG A 29 -2.463 9.712 27.770 1.00 0.00 N ATOM 453 CA ARG A 29 -2.580 11.111 27.325 1.00 0.00 C ATOM 454 C ARG A 29 -3.449 11.284 26.057 1.00 0.00 C ATOM 455 O ARG A 29 -3.779 12.413 25.690 1.00 0.00 O ATOM 456 CB ARG A 29 -1.155 11.660 27.131 1.00 0.00 C ATOM 457 CG ARG A 29 -1.074 13.197 27.120 1.00 0.00 C ATOM 458 CD ARG A 29 0.375 13.705 27.111 1.00 0.00 C ATOM 459 NE ARG A 29 1.066 13.393 25.845 1.00 0.00 N ATOM 460 CZ ARG A 29 2.357 13.573 25.589 1.00 0.00 C ATOM 461 NH1 ARG A 29 3.187 14.064 26.487 1.00 0.00 N ATOM 462 NH2 ARG A 29 2.839 13.257 24.406 1.00 0.00 N ATOM 0 H ARG A 29 -1.834 9.167 27.180 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.107 11.683 28.089 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.518 11.278 27.929 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.754 11.278 26.192 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.596 13.580 26.243 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.590 13.592 27.995 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.381 14.783 27.271 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.921 13.257 27.941 1.00 0.00 H new ATOM 0 HE ARG A 29 0.498 13.001 25.094 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.844 14.319 27.413 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.173 14.189 26.256 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.222 12.875 23.689 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.830 13.394 24.206 1.00 0.00 H new ATOM 476 N ALA A 30 -3.824 10.199 25.368 1.00 0.00 N ATOM 477 CA ALA A 30 -4.603 10.241 24.124 1.00 0.00 C ATOM 478 C ALA A 30 -6.099 10.556 24.379 1.00 0.00 C ATOM 479 O ALA A 30 -6.594 10.291 25.483 1.00 0.00 O ATOM 480 CB ALA A 30 -4.420 8.897 23.400 1.00 0.00 C ATOM 0 H ALA A 30 -3.591 9.251 25.664 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.237 11.053 23.496 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.990 8.904 22.471 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.364 8.745 23.177 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.776 8.088 24.038 1.00 0.00 H new ATOM 486 N PRO A 31 -6.840 11.077 23.376 1.00 0.00 N ATOM 487 CA PRO A 31 -8.287 11.261 23.469 1.00 0.00 C ATOM 488 C PRO A 31 -9.004 9.908 23.577 1.00 0.00 C ATOM 489 O PRO A 31 -8.530 8.893 23.064 1.00 0.00 O ATOM 490 CB PRO A 31 -8.694 12.041 22.215 1.00 0.00 C ATOM 491 CG PRO A 31 -7.617 11.662 21.200 1.00 0.00 C ATOM 492 CD PRO A 31 -6.368 11.515 22.068 1.00 0.00 C ATOM 0 HA PRO A 31 -8.571 11.811 24.366 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.689 11.758 21.871 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.714 13.115 22.398 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.860 10.735 20.680 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.491 12.431 20.438 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.677 10.789 21.639 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.831 12.461 22.143 1.00 0.00 H new ATOM 500 N ARG A 32 -10.147 9.901 24.270 1.00 0.00 N ATOM 501 CA ARG A 32 -10.897 8.688 24.614 1.00 0.00 C ATOM 502 C ARG A 32 -12.055 8.436 23.641 1.00 0.00 C ATOM 503 O ARG A 32 -12.745 9.361 23.206 1.00 0.00 O ATOM 504 CB ARG A 32 -11.363 8.741 26.074 1.00 0.00 C ATOM 505 CG ARG A 32 -10.216 9.039 27.055 1.00 0.00 C ATOM 506 CD ARG A 32 -10.681 8.943 28.516 1.00 0.00 C ATOM 507 NE ARG A 32 -9.594 9.248 29.466 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.543 8.489 29.759 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.292 7.351 29.150 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.702 8.850 30.700 1.00 0.00 N ATOM 0 H ARG A 32 -10.586 10.755 24.614 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.226 7.835 24.512 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.132 9.507 26.178 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.823 7.789 26.339 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.400 8.336 26.886 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.822 10.037 26.863 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.508 9.634 28.679 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.060 7.940 28.710 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.656 10.142 29.953 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.917 7.016 28.417 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.472 6.803 29.410 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.853 9.719 31.213 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.898 8.262 30.919 1.00 0.00 H new ATOM 524 N LYS A 33 -12.249 7.161 23.297 1.00 0.00 N ATOM 525 CA LYS A 33 -13.248 6.679 22.326 1.00 0.00 C ATOM 526 C LYS A 33 -14.714 6.969 22.722 1.00 0.00 C ATOM 527 O LYS A 33 -15.021 7.315 23.863 1.00 0.00 O ATOM 528 CB LYS A 33 -13.011 5.170 22.092 1.00 0.00 C ATOM 529 CG LYS A 33 -11.670 4.917 21.384 1.00 0.00 C ATOM 530 CD LYS A 33 -11.401 3.424 21.172 1.00 0.00 C ATOM 531 CE LYS A 33 -10.103 3.254 20.369 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.674 1.833 20.299 1.00 0.00 N ATOM 0 H LYS A 33 -11.697 6.403 23.699 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.106 7.239 21.401 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.025 4.645 23.047 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.824 4.761 21.492 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.668 5.425 20.420 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.862 5.350 21.974 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.317 2.917 22.133 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.234 2.964 20.641 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.248 3.639 19.360 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.313 3.849 20.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.794 1.763 19.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.510 1.472 21.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.416 1.268 19.839 1.00 0.00 H new ATOM 546 N LYS A 34 -15.650 6.766 21.788 1.00 0.00 N ATOM 547 CA LYS A 34 -17.103 6.946 21.990 1.00 0.00 C ATOM 548 C LYS A 34 -17.802 5.729 22.648 1.00 0.00 C ATOM 549 O LYS A 34 -19.014 5.533 22.502 1.00 0.00 O ATOM 550 CB LYS A 34 -17.748 7.350 20.645 1.00 0.00 C ATOM 551 CG LYS A 34 -17.193 8.678 20.096 1.00 0.00 C ATOM 552 CD LYS A 34 -17.953 9.178 18.857 1.00 0.00 C ATOM 553 CE LYS A 34 -17.811 8.223 17.662 1.00 0.00 C ATOM 554 NZ LYS A 34 -18.503 8.746 16.455 1.00 0.00 N ATOM 0 H LYS A 34 -15.417 6.463 20.842 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.246 7.748 22.714 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.579 6.560 19.913 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.827 7.438 20.776 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.242 9.437 20.877 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -16.141 8.549 19.843 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -19.008 9.294 19.103 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -17.580 10.164 18.578 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -16.755 8.073 17.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -18.223 7.248 17.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -18.385 8.075 15.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -19.516 8.865 16.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -18.093 9.664 16.190 1.00 0.00 H new ATOM 568 N GLY A 35 -17.040 4.889 23.356 1.00 0.00 N ATOM 569 CA GLY A 35 -17.508 3.649 23.982 1.00 0.00 C ATOM 570 C GLY A 35 -16.439 2.890 24.769 1.00 0.00 C ATOM 571 O GLY A 35 -15.294 3.329 24.892 1.00 0.00 O ATOM 0 H GLY A 35 -16.047 5.060 23.514 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.334 3.885 24.652 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.904 2.993 23.207 1.00 0.00 H new ATOM 575 N CYS A 36 -16.849 1.740 25.294 1.00 0.00 N ATOM 576 CA CYS A 36 -16.066 0.803 26.103 1.00 0.00 C ATOM 577 C CYS A 36 -14.809 0.288 25.394 1.00 0.00 C ATOM 578 O CYS A 36 -14.854 -0.074 24.217 1.00 0.00 O ATOM 579 CB CYS A 36 -16.989 -0.358 26.452 1.00 0.00 C ATOM 580 SG CYS A 36 -16.273 -1.766 27.336 1.00 0.00 S ATOM 0 H CYS A 36 -17.805 1.412 25.157 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.704 1.321 26.991 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.808 0.034 27.054 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.425 -0.730 25.525 1.00 0.00 H new ATOM 0 HG CYS A 36 -17.210 -2.397 27.979 1.00 0.00 H new ATOM 585 N TRP A 37 -13.688 0.211 26.114 1.00 0.00 N ATOM 586 CA TRP A 37 -12.443 -0.376 25.612 1.00 0.00 C ATOM 587 C TRP A 37 -12.393 -1.914 25.741 1.00 0.00 C ATOM 588 O TRP A 37 -11.557 -2.551 25.098 1.00 0.00 O ATOM 589 CB TRP A 37 -11.254 0.255 26.347 1.00 0.00 C ATOM 590 CG TRP A 37 -11.166 1.750 26.354 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.322 2.554 25.278 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.903 2.645 27.481 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.173 3.871 25.655 1.00 0.00 N ATOM 594 CE2 TRP A 37 -10.927 3.987 27.003 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.681 2.468 28.864 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.755 5.090 27.845 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.542 3.570 29.729 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.592 4.882 29.222 1.00 0.00 C ATOM 0 H TRP A 37 -13.618 0.557 27.071 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.393 -0.159 24.545 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.277 -0.086 27.382 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.338 -0.135 25.903 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.532 2.215 24.274 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.237 4.662 25.014 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.617 1.468 29.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.748 6.091 27.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.396 3.408 30.787 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.505 5.725 29.891 1.00 0.00 H new ATOM 609 N LYS A 38 -13.260 -2.518 26.565 1.00 0.00 N ATOM 610 CA LYS A 38 -13.235 -3.954 26.889 1.00 0.00 C ATOM 611 C LYS A 38 -14.163 -4.809 26.001 1.00 0.00 C ATOM 612 O LYS A 38 -13.790 -5.933 25.655 1.00 0.00 O ATOM 613 CB LYS A 38 -13.498 -4.106 28.400 1.00 0.00 C ATOM 614 CG LYS A 38 -13.398 -5.563 28.882 1.00 0.00 C ATOM 615 CD LYS A 38 -13.182 -5.690 30.399 1.00 0.00 C ATOM 616 CE LYS A 38 -14.207 -4.956 31.278 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.593 -5.461 31.099 1.00 0.00 N ATOM 0 H LYS A 38 -14.013 -2.015 27.034 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.249 -4.357 26.658 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.782 -3.496 28.951 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.491 -3.719 28.631 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.310 -6.093 28.607 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.575 -6.054 28.363 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.195 -6.748 30.663 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.188 -5.313 30.639 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.921 -5.060 32.325 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.181 -3.892 31.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.142 -5.281 31.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.040 -4.972 30.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.568 -6.484 30.911 1.00 0.00 H new ATOM 631 N CYS A 39 -15.325 -4.290 25.581 1.00 0.00 N ATOM 632 CA CYS A 39 -16.193 -4.939 24.563 1.00 0.00 C ATOM 633 C CYS A 39 -16.359 -4.163 23.245 1.00 0.00 C ATOM 634 O CYS A 39 -16.658 -4.773 22.214 1.00 0.00 O ATOM 635 CB CYS A 39 -17.575 -5.279 25.135 1.00 0.00 C ATOM 636 SG CYS A 39 -18.768 -3.918 25.267 1.00 0.00 S ATOM 0 H CYS A 39 -15.698 -3.408 25.932 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.654 -5.851 24.308 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -18.017 -6.058 24.514 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.435 -5.705 26.129 1.00 0.00 H new ATOM 0 HG CYS A 39 -18.234 -2.936 25.931 1.00 0.00 H new ATOM 641 N GLY A 40 -16.130 -2.842 23.246 1.00 0.00 N ATOM 642 CA GLY A 40 -16.207 -1.972 22.061 1.00 0.00 C ATOM 643 C GLY A 40 -17.513 -1.183 21.918 1.00 0.00 C ATOM 644 O GLY A 40 -17.542 -0.218 21.153 1.00 0.00 O ATOM 0 H GLY A 40 -15.879 -2.334 24.094 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.376 -1.267 22.092 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.071 -2.585 21.170 1.00 0.00 H new ATOM 648 N LYS A 41 -18.593 -1.557 22.617 1.00 0.00 N ATOM 649 CA LYS A 41 -19.900 -0.895 22.480 1.00 0.00 C ATOM 650 C LYS A 41 -20.013 0.461 23.204 1.00 0.00 C ATOM 651 O LYS A 41 -19.245 0.796 24.107 1.00 0.00 O ATOM 652 CB LYS A 41 -21.029 -1.859 22.886 1.00 0.00 C ATOM 653 CG LYS A 41 -21.305 -2.873 21.765 1.00 0.00 C ATOM 654 CD LYS A 41 -22.508 -3.774 22.071 1.00 0.00 C ATOM 655 CE LYS A 41 -23.836 -3.032 22.320 1.00 0.00 C ATOM 656 NZ LYS A 41 -24.221 -2.123 21.206 1.00 0.00 N ATOM 0 H LYS A 41 -18.587 -2.323 23.291 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.004 -0.644 21.424 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.754 -2.385 23.800 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.936 -1.294 23.104 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.483 -2.339 20.832 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.421 -3.492 21.614 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -22.646 -4.464 21.239 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.276 -4.377 22.949 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -24.629 -3.763 22.473 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -23.754 -2.453 23.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -25.243 -1.935 21.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -23.700 -1.227 21.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -23.989 -2.571 20.296 1.00 0.00 H new ATOM 670 N GLU A 42 -20.994 1.248 22.774 1.00 0.00 N ATOM 671 CA GLU A 42 -21.268 2.621 23.194 1.00 0.00 C ATOM 672 C GLU A 42 -22.063 2.713 24.514 1.00 0.00 C ATOM 673 O GLU A 42 -22.571 1.716 25.037 1.00 0.00 O ATOM 674 CB GLU A 42 -21.995 3.359 22.046 1.00 0.00 C ATOM 675 CG GLU A 42 -23.366 2.785 21.631 1.00 0.00 C ATOM 676 CD GLU A 42 -23.261 1.610 20.642 1.00 0.00 C ATOM 677 OE1 GLU A 42 -23.067 0.455 21.090 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.369 1.835 19.415 1.00 0.00 O ATOM 0 H GLU A 42 -21.664 0.924 22.077 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.313 3.103 23.403 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -22.133 4.399 22.340 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.344 3.359 21.172 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.898 2.454 22.523 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.963 3.578 21.180 1.00 0.00 H new ATOM 685 N GLY A 43 -22.176 3.933 25.055 1.00 0.00 N ATOM 686 CA GLY A 43 -23.090 4.278 26.155 1.00 0.00 C ATOM 687 C GLY A 43 -22.655 3.886 27.570 1.00 0.00 C ATOM 688 O GLY A 43 -23.439 4.075 28.500 1.00 0.00 O ATOM 0 H GLY A 43 -21.622 4.727 24.733 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.250 5.356 26.136 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.053 3.809 25.955 1.00 0.00 H new ATOM 692 N HIS A 44 -21.446 3.354 27.764 1.00 0.00 N ATOM 693 CA HIS A 44 -20.963 2.878 29.064 1.00 0.00 C ATOM 694 C HIS A 44 -19.419 2.908 29.198 1.00 0.00 C ATOM 695 O HIS A 44 -18.689 2.936 28.203 1.00 0.00 O ATOM 696 CB HIS A 44 -21.561 1.479 29.323 1.00 0.00 C ATOM 697 CG HIS A 44 -21.008 0.376 28.462 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.320 0.118 27.151 1.00 0.00 N ATOM 699 CD2 HIS A 44 -20.083 -0.554 28.843 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.585 -0.936 26.752 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.815 -1.393 27.751 1.00 0.00 N ATOM 0 H HIS A 44 -20.765 3.240 27.013 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.304 3.566 29.837 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.396 1.219 30.369 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.639 1.529 29.173 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -21.990 0.634 26.580 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.633 -0.631 29.822 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.611 -1.358 25.758 1.00 0.00 H new ATOM 709 N GLN A 45 -18.932 2.889 30.445 1.00 0.00 N ATOM 710 CA GLN A 45 -17.518 2.709 30.798 1.00 0.00 C ATOM 711 C GLN A 45 -17.244 1.231 31.113 1.00 0.00 C ATOM 712 O GLN A 45 -18.130 0.517 31.586 1.00 0.00 O ATOM 713 CB GLN A 45 -17.169 3.571 32.025 1.00 0.00 C ATOM 714 CG GLN A 45 -17.136 5.084 31.727 1.00 0.00 C ATOM 715 CD GLN A 45 -16.669 5.922 32.927 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.548 5.455 34.053 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.382 7.198 32.757 1.00 0.00 N ATOM 0 H GLN A 45 -19.531 3.002 31.263 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.901 3.019 29.955 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -17.898 3.380 32.812 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.197 3.264 32.410 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.472 5.268 30.882 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.132 5.412 31.428 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.471 7.622 31.834 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.071 7.761 33.549 1.00 0.00 H new ATOM 726 N MET A 46 -16.009 0.761 30.906 1.00 0.00 N ATOM 727 CA MET A 46 -15.681 -0.668 31.005 1.00 0.00 C ATOM 728 C MET A 46 -15.785 -1.285 32.421 1.00 0.00 C ATOM 729 O MET A 46 -15.731 -2.507 32.550 1.00 0.00 O ATOM 730 CB MET A 46 -14.334 -0.939 30.322 1.00 0.00 C ATOM 731 CG MET A 46 -13.133 -0.292 31.005 1.00 0.00 C ATOM 732 SD MET A 46 -11.553 -0.985 30.468 1.00 0.00 S ATOM 733 CE MET A 46 -10.461 -0.122 31.624 1.00 0.00 C ATOM 0 H MET A 46 -15.214 1.354 30.667 1.00 0.00 H new ATOM 0 HA MET A 46 -16.466 -1.199 30.467 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.174 -2.016 30.279 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.385 -0.583 29.293 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.141 0.779 30.802 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.228 -0.413 32.084 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.429 -0.424 31.444 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.555 0.954 31.478 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.740 -0.375 32.647 1.00 0.00 H new ATOM 743 N LYS A 47 -15.974 -0.483 33.478 1.00 0.00 N ATOM 744 CA LYS A 47 -16.334 -0.965 34.826 1.00 0.00 C ATOM 745 C LYS A 47 -17.849 -1.187 35.023 1.00 0.00 C ATOM 746 O LYS A 47 -18.243 -2.021 35.841 1.00 0.00 O ATOM 747 CB LYS A 47 -15.783 -0.032 35.919 1.00 0.00 C ATOM 748 CG LYS A 47 -16.062 1.463 35.708 1.00 0.00 C ATOM 749 CD LYS A 47 -15.711 2.286 36.952 1.00 0.00 C ATOM 750 CE LYS A 47 -16.009 3.769 36.701 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.434 4.643 37.757 1.00 0.00 N ATOM 0 H LYS A 47 -15.881 0.531 33.424 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.863 -1.944 34.920 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.207 -0.332 36.877 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.705 -0.177 35.988 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.484 1.825 34.857 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.114 1.606 35.462 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.286 1.931 37.807 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.658 2.155 37.199 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.605 4.060 35.731 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.088 3.919 36.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.660 5.636 37.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.838 4.384 38.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.402 4.521 37.784 1.00 0.00 H new ATOM 765 N ASP A 48 -18.703 -0.488 34.267 1.00 0.00 N ATOM 766 CA ASP A 48 -20.152 -0.751 34.203 1.00 0.00 C ATOM 767 C ASP A 48 -20.456 -1.990 33.337 1.00 0.00 C ATOM 768 O ASP A 48 -21.490 -2.638 33.493 1.00 0.00 O ATOM 769 CB ASP A 48 -20.861 0.502 33.666 1.00 0.00 C ATOM 770 CG ASP A 48 -22.392 0.383 33.734 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.941 0.349 34.863 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.043 0.361 32.663 1.00 0.00 O ATOM 0 H ASP A 48 -18.407 0.287 33.673 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.526 -0.970 35.203 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.541 1.371 34.240 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.558 0.673 32.633 1.00 0.00 H new ATOM 777 N CYS A 49 -19.511 -2.353 32.464 1.00 0.00 N ATOM 778 CA CYS A 49 -19.466 -3.596 31.690 1.00 0.00 C ATOM 779 C CYS A 49 -19.152 -4.811 32.583 1.00 0.00 C ATOM 780 O CYS A 49 -18.038 -5.351 32.569 1.00 0.00 O ATOM 781 CB CYS A 49 -18.438 -3.402 30.572 1.00 0.00 C ATOM 782 SG CYS A 49 -18.451 -4.621 29.242 1.00 0.00 S ATOM 0 H CYS A 49 -18.711 -1.752 32.268 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.441 -3.811 31.254 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.594 -2.417 30.133 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.444 -3.397 31.020 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.531 -4.325 28.373 1.00 0.00 H new