USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 153 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 21 CYS SG : rot 175:sc= -1.05 USER MOD Set 1.2: A 24 CYS SG : rot -118:sc= -2.2! USER MOD Set 1.3: A 42 CYS SG : rot -38:sc= 1.99! USER MOD Set 1.4: A 45 CYS SG : rot 74:sc= 0.11 USER MOD Single : A 18 SER OG : rot 34:sc= 0.108 USER MOD Single : A 19 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.057) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -129:sc= -3.02 (180deg=-8.65!) USER MOD Single : A 44 LYS NZ :NH3+ 165:sc= -0.0127 (180deg=-0.173) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.331 4.438 -5.377 1.00 0.00 N ATOM 250 CA SER A 18 -11.317 3.391 -5.339 1.00 0.00 C ATOM 251 C SER A 18 -10.624 3.257 -6.691 1.00 0.00 C ATOM 252 O SER A 18 -11.278 3.135 -7.726 1.00 0.00 O ATOM 253 CB SER A 18 -11.949 2.055 -4.942 1.00 0.00 C ATOM 254 OG SER A 18 -12.630 2.160 -3.704 1.00 0.00 O ATOM 0 HA SER A 18 -10.571 3.668 -4.594 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.645 1.734 -5.717 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.176 1.290 -4.871 1.00 0.00 H new ATOM 0 HG SER A 18 -13.016 3.057 -3.618 1.00 0.00 H new ATOM 260 N GLN A 19 -9.295 3.281 -6.672 1.00 0.00 N ATOM 261 CA GLN A 19 -8.512 3.164 -7.897 1.00 0.00 C ATOM 262 C GLN A 19 -7.634 1.917 -7.864 1.00 0.00 C ATOM 263 O GLN A 19 -7.245 1.446 -6.795 1.00 0.00 O ATOM 264 CB GLN A 19 -7.644 4.408 -8.094 1.00 0.00 C ATOM 265 CG GLN A 19 -7.062 4.529 -9.493 1.00 0.00 C ATOM 266 CD GLN A 19 -8.116 4.839 -10.538 1.00 0.00 C ATOM 267 OE1 GLN A 19 -8.643 5.950 -10.594 1.00 0.00 O ATOM 268 NE2 GLN A 19 -8.428 3.855 -11.374 1.00 0.00 N ATOM 0 H GLN A 19 -8.738 3.380 -5.823 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.205 3.077 -8.734 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.241 5.295 -7.880 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.829 4.390 -7.371 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.306 5.314 -9.501 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.559 3.598 -9.755 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.966 2.950 -11.291 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.130 4.005 -12.099 1.00 0.00 H new ATOM 277 N LYS A 20 -7.326 1.386 -9.042 1.00 0.00 N ATOM 278 CA LYS A 20 -6.493 0.193 -9.150 1.00 0.00 C ATOM 279 C LYS A 20 -5.060 0.563 -9.518 1.00 0.00 C ATOM 280 O LYS A 20 -4.773 0.918 -10.661 1.00 0.00 O ATOM 281 CB LYS A 20 -7.069 -0.763 -10.196 1.00 0.00 C ATOM 282 CG LYS A 20 -6.480 -2.162 -10.132 1.00 0.00 C ATOM 283 CD LYS A 20 -7.116 -3.083 -11.159 1.00 0.00 C ATOM 284 CE LYS A 20 -6.560 -4.495 -11.061 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.719 -5.244 -12.339 1.00 0.00 N ATOM 0 H LYS A 20 -7.641 1.763 -9.936 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.484 -0.303 -8.180 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.149 -0.826 -10.063 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.894 -0.349 -11.189 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.405 -2.113 -10.303 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.626 -2.574 -9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.196 -3.105 -11.011 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.940 -2.690 -12.160 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.504 -4.452 -10.794 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.069 -5.031 -10.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.328 -6.202 -12.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.728 -5.308 -12.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.212 -4.746 -13.098 1.00 0.00 H new ATOM 299 N CYS A 21 -4.162 0.474 -8.542 1.00 0.00 N ATOM 300 CA CYS A 21 -2.758 0.798 -8.763 1.00 0.00 C ATOM 301 C CYS A 21 -2.256 0.180 -10.065 1.00 0.00 C ATOM 302 O CYS A 21 -2.832 -0.783 -10.571 1.00 0.00 O ATOM 303 CB CYS A 21 -1.908 0.303 -7.591 1.00 0.00 C ATOM 304 SG CYS A 21 -0.141 0.723 -7.724 1.00 0.00 S ATOM 0 H CYS A 21 -4.382 0.180 -7.590 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.668 1.882 -8.836 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.302 0.725 -6.667 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.008 -0.780 -7.515 1.00 0.00 H new ATOM 0 HG CYS A 21 0.475 0.358 -6.639 1.00 0.00 H new ATOM 309 N SER A 22 -1.177 0.742 -10.603 1.00 0.00 N ATOM 310 CA SER A 22 -0.599 0.250 -11.848 1.00 0.00 C ATOM 311 C SER A 22 0.699 -0.506 -11.582 1.00 0.00 C ATOM 312 O SER A 22 1.021 -1.473 -12.272 1.00 0.00 O ATOM 313 CB SER A 22 -0.339 1.412 -12.809 1.00 0.00 C ATOM 314 OG SER A 22 -0.116 0.943 -14.127 1.00 0.00 O ATOM 0 H SER A 22 -0.686 1.538 -10.196 1.00 0.00 H new ATOM 0 HA SER A 22 -1.312 -0.436 -12.305 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.191 2.092 -12.801 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.527 1.981 -12.471 1.00 0.00 H new ATOM 0 HG SER A 22 0.046 1.705 -14.722 1.00 0.00 H new ATOM 320 N LYS A 23 1.443 -0.056 -10.577 1.00 0.00 N ATOM 321 CA LYS A 23 2.707 -0.688 -10.217 1.00 0.00 C ATOM 322 C LYS A 23 2.483 -2.123 -9.749 1.00 0.00 C ATOM 323 O LYS A 23 2.979 -3.070 -10.360 1.00 0.00 O ATOM 324 CB LYS A 23 3.407 0.115 -9.119 1.00 0.00 C ATOM 325 CG LYS A 23 4.642 -0.570 -8.558 1.00 0.00 C ATOM 326 CD LYS A 23 5.894 -0.177 -9.324 1.00 0.00 C ATOM 327 CE LYS A 23 7.081 -1.045 -8.934 1.00 0.00 C ATOM 328 NZ LYS A 23 8.129 -1.058 -9.992 1.00 0.00 N ATOM 0 H LYS A 23 1.192 0.745 -9.997 1.00 0.00 H new ATOM 0 HA LYS A 23 3.341 -0.708 -11.104 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.691 1.089 -9.518 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.702 0.296 -8.308 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.760 -0.306 -7.507 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.511 -1.651 -8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.711 -0.269 -10.395 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.128 0.870 -9.129 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.510 -0.676 -8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.741 -2.063 -8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.921 -1.660 -9.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.727 -1.433 -10.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.472 -0.090 -10.153 1.00 0.00 H new ATOM 342 N CYS A 24 1.734 -2.276 -8.663 1.00 0.00 N ATOM 343 CA CYS A 24 1.443 -3.595 -8.113 1.00 0.00 C ATOM 344 C CYS A 24 0.081 -4.093 -8.586 1.00 0.00 C ATOM 345 O CYS A 24 -0.073 -5.258 -8.952 1.00 0.00 O ATOM 346 CB CYS A 24 1.481 -3.552 -6.584 1.00 0.00 C ATOM 347 SG CYS A 24 0.103 -2.627 -5.832 1.00 0.00 S ATOM 0 H CYS A 24 1.317 -1.502 -8.145 1.00 0.00 H new ATOM 0 HA CYS A 24 2.206 -4.287 -8.469 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.471 -4.573 -6.202 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.422 -3.103 -6.267 1.00 0.00 H new ATOM 0 HG CYS A 24 0.572 -1.608 -5.174 1.00 0.00 H new ATOM 352 N GLY A 25 -0.906 -3.202 -8.575 1.00 0.00 N ATOM 353 CA GLY A 25 -2.242 -3.570 -9.005 1.00 0.00 C ATOM 354 C GLY A 25 -3.173 -3.838 -7.840 1.00 0.00 C ATOM 355 O GLY A 25 -4.072 -4.674 -7.934 1.00 0.00 O ATOM 0 H GLY A 25 -0.804 -2.232 -8.276 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.655 -2.771 -9.620 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.186 -4.459 -9.633 1.00 0.00 H new ATOM 359 N ILE A 26 -2.958 -3.127 -6.737 1.00 0.00 N ATOM 360 CA ILE A 26 -3.785 -3.293 -5.549 1.00 0.00 C ATOM 361 C ILE A 26 -4.882 -2.236 -5.491 1.00 0.00 C ATOM 362 O ILE A 26 -4.777 -1.183 -6.120 1.00 0.00 O ATOM 363 CB ILE A 26 -2.942 -3.213 -4.262 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.742 -3.742 -3.069 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.492 -1.782 -4.011 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.957 -3.764 -1.777 1.00 0.00 C ATOM 0 H ILE A 26 -2.218 -2.431 -6.642 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.240 -4.281 -5.616 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.056 -3.835 -4.387 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.630 -3.124 -2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.087 -4.752 -3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.898 -1.742 -3.098 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.890 -1.437 -4.852 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.366 -1.139 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.587 -4.150 -0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.083 -4.405 -1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.635 -2.753 -1.530 1.00 0.00 H new ATOM 378 N ILE A 27 -5.934 -2.524 -4.731 1.00 0.00 N ATOM 379 CA ILE A 27 -7.049 -1.597 -4.589 1.00 0.00 C ATOM 380 C ILE A 27 -6.828 -0.646 -3.417 1.00 0.00 C ATOM 381 O ILE A 27 -6.655 -1.078 -2.277 1.00 0.00 O ATOM 382 CB ILE A 27 -8.380 -2.345 -4.384 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.676 -3.244 -5.586 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.515 -1.356 -4.164 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.965 -2.477 -6.858 1.00 0.00 C ATOM 0 H ILE A 27 -6.037 -3.392 -4.205 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.102 -1.023 -5.514 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.294 -2.973 -3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.825 -3.904 -5.755 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.530 -3.880 -5.352 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.449 -1.900 -4.021 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.306 -0.754 -3.280 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.604 -0.705 -5.034 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.166 -3.178 -7.668 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.835 -1.838 -6.708 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.103 -1.862 -7.116 1.00 0.00 H new ATOM 397 N PHE A 28 -6.837 0.651 -3.706 1.00 0.00 N ATOM 398 CA PHE A 28 -6.638 1.665 -2.676 1.00 0.00 C ATOM 399 C PHE A 28 -7.523 2.881 -2.932 1.00 0.00 C ATOM 400 O PHE A 28 -8.047 3.060 -4.032 1.00 0.00 O ATOM 401 CB PHE A 28 -5.169 2.090 -2.627 1.00 0.00 C ATOM 402 CG PHE A 28 -4.752 2.940 -3.792 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.390 2.359 -4.997 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.721 4.321 -3.683 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.006 3.138 -6.072 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.338 5.106 -4.755 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.979 4.514 -5.950 1.00 0.00 C ATOM 0 H PHE A 28 -6.980 1.025 -4.644 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.916 1.231 -1.715 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.989 2.640 -1.703 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.542 1.199 -2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.408 1.284 -5.097 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.999 4.789 -2.750 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.728 2.672 -7.006 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.320 6.181 -4.658 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.678 5.126 -6.788 1.00 0.00 H new ATOM 417 N ILE A 29 -7.686 3.712 -1.908 1.00 0.00 N ATOM 418 CA ILE A 29 -8.507 4.911 -2.022 1.00 0.00 C ATOM 419 C ILE A 29 -7.671 6.111 -2.456 1.00 0.00 C ATOM 420 O ILE A 29 -6.623 6.393 -1.875 1.00 0.00 O ATOM 421 CB ILE A 29 -9.207 5.242 -0.690 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.111 4.085 -0.263 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.009 6.529 -0.819 1.00 0.00 C ATOM 424 CD1 ILE A 29 -11.016 3.585 -1.367 1.00 0.00 C ATOM 0 H ILE A 29 -7.261 3.577 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.263 4.705 -2.780 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.447 5.386 0.078 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.491 3.261 0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.723 4.405 0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.498 6.750 0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.341 7.349 -1.083 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.763 6.411 -1.597 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.628 2.765 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.662 4.396 -1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.411 3.234 -2.203 1.00 0.00 H new ATOM 623 N PRO A 40 -1.182 6.464 -10.880 1.00 0.00 N ATOM 624 CA PRO A 40 -1.944 5.824 -9.804 1.00 0.00 C ATOM 625 C PRO A 40 -1.122 4.782 -9.053 1.00 0.00 C ATOM 626 O PRO A 40 -1.129 3.602 -9.404 1.00 0.00 O ATOM 627 CB PRO A 40 -3.108 5.158 -10.541 1.00 0.00 C ATOM 628 CG PRO A 40 -2.600 4.929 -11.923 1.00 0.00 C ATOM 629 CD PRO A 40 -1.664 6.069 -12.214 1.00 0.00 C ATOM 0 HA PRO A 40 -2.257 6.540 -9.044 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.394 4.221 -10.064 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.991 5.796 -10.545 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.084 3.972 -11.995 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.420 4.904 -12.641 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.844 5.760 -12.862 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.175 6.890 -12.716 1.00 0.00 H new ATOM 637 N MET A 41 -0.416 5.225 -8.018 1.00 0.00 N ATOM 638 CA MET A 41 0.409 4.329 -7.216 1.00 0.00 C ATOM 639 C MET A 41 -0.063 4.308 -5.766 1.00 0.00 C ATOM 640 O MET A 41 -0.195 5.354 -5.130 1.00 0.00 O ATOM 641 CB MET A 41 1.876 4.757 -7.282 1.00 0.00 C ATOM 642 CG MET A 41 2.508 4.555 -8.650 1.00 0.00 C ATOM 643 SD MET A 41 4.296 4.781 -8.629 1.00 0.00 S ATOM 644 CE MET A 41 4.842 3.124 -8.222 1.00 0.00 C ATOM 0 H MET A 41 -0.399 6.199 -7.715 1.00 0.00 H new ATOM 0 HA MET A 41 0.313 3.323 -7.625 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.951 5.809 -7.008 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.444 4.193 -6.542 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.277 3.552 -9.008 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.065 5.256 -9.358 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.536 3.166 -7.383 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.981 2.513 -7.951 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.342 2.683 -9.085 1.00 0.00 H new ATOM 654 N CYS A 42 -0.315 3.111 -5.248 1.00 0.00 N ATOM 655 CA CYS A 42 -0.773 2.953 -3.873 1.00 0.00 C ATOM 656 C CYS A 42 0.239 3.538 -2.892 1.00 0.00 C ATOM 657 O CYS A 42 1.438 3.566 -3.166 1.00 0.00 O ATOM 658 CB CYS A 42 -1.008 1.474 -3.558 1.00 0.00 C ATOM 659 SG CYS A 42 0.465 0.424 -3.777 1.00 0.00 S ATOM 0 H CYS A 42 -0.210 2.235 -5.760 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.713 3.495 -3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.356 1.383 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.807 1.099 -4.198 1.00 0.00 H new ATOM 0 HG CYS A 42 1.135 0.827 -4.816 1.00 0.00 H new ATOM 664 N GLU A 43 -0.254 4.005 -1.749 1.00 0.00 N ATOM 665 CA GLU A 43 0.607 4.591 -0.729 1.00 0.00 C ATOM 666 C GLU A 43 1.897 3.788 -0.579 1.00 0.00 C ATOM 667 O GLU A 43 2.992 4.350 -0.557 1.00 0.00 O ATOM 668 CB GLU A 43 -0.125 4.654 0.613 1.00 0.00 C ATOM 669 CG GLU A 43 -0.589 3.298 1.118 1.00 0.00 C ATOM 670 CD GLU A 43 -1.593 3.409 2.250 1.00 0.00 C ATOM 671 OE1 GLU A 43 -1.550 4.418 2.985 1.00 0.00 O ATOM 672 OE2 GLU A 43 -2.422 2.487 2.399 1.00 0.00 O ATOM 0 H GLU A 43 -1.245 3.989 -1.507 1.00 0.00 H new ATOM 0 HA GLU A 43 0.863 5.603 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.534 5.103 1.356 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.989 5.311 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.036 2.741 0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.274 2.726 1.458 1.00 0.00 H new ATOM 679 N LYS A 44 1.758 2.471 -0.476 1.00 0.00 N ATOM 680 CA LYS A 44 2.910 1.589 -0.330 1.00 0.00 C ATOM 681 C LYS A 44 3.911 1.809 -1.460 1.00 0.00 C ATOM 682 O LYS A 44 5.096 2.039 -1.217 1.00 0.00 O ATOM 683 CB LYS A 44 2.460 0.127 -0.310 1.00 0.00 C ATOM 684 CG LYS A 44 3.610 -0.864 -0.326 1.00 0.00 C ATOM 685 CD LYS A 44 4.151 -1.113 1.072 1.00 0.00 C ATOM 686 CE LYS A 44 3.268 -2.079 1.847 1.00 0.00 C ATOM 687 NZ LYS A 44 3.387 -3.472 1.335 1.00 0.00 N ATOM 0 H LYS A 44 0.858 1.990 -0.491 1.00 0.00 H new ATOM 0 HA LYS A 44 3.399 1.825 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.855 -0.046 0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.819 -0.059 -1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.274 -1.806 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.409 -0.486 -0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 44 5.162 -1.515 1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.219 -0.168 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.542 -2.055 2.902 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.229 -1.755 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.982 -4.133 2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.872 -3.556 0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.390 -3.701 1.183 1.00 0.00 H new ATOM 701 N CYS A 45 3.426 1.738 -2.695 1.00 0.00 N ATOM 702 CA CYS A 45 4.278 1.930 -3.863 1.00 0.00 C ATOM 703 C CYS A 45 4.920 3.314 -3.846 1.00 0.00 C ATOM 704 O CYS A 45 6.131 3.450 -4.018 1.00 0.00 O ATOM 705 CB CYS A 45 3.466 1.747 -5.147 1.00 0.00 C ATOM 706 SG CYS A 45 3.094 0.010 -5.551 1.00 0.00 S ATOM 0 H CYS A 45 2.448 1.549 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 45 5.070 1.182 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.529 2.296 -5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.014 2.193 -5.977 1.00 0.00 H new ATOM 0 HG CYS A 45 2.171 -0.434 -4.750 1.00 0.00 H new ATOM 711 N ARG A 46 4.099 4.338 -3.638 1.00 0.00 N ATOM 712 CA ARG A 46 4.586 5.712 -3.599 1.00 0.00 C ATOM 713 C ARG A 46 5.865 5.812 -2.773 1.00 0.00 C ATOM 714 O ARG A 46 6.777 6.568 -3.110 1.00 0.00 O ATOM 715 CB ARG A 46 3.517 6.639 -3.018 1.00 0.00 C ATOM 716 CG ARG A 46 2.281 6.767 -3.894 1.00 0.00 C ATOM 717 CD ARG A 46 1.552 8.078 -3.640 1.00 0.00 C ATOM 718 NE ARG A 46 0.684 8.003 -2.469 1.00 0.00 N ATOM 719 CZ ARG A 46 0.293 9.065 -1.774 1.00 0.00 C ATOM 720 NH1 ARG A 46 0.691 10.278 -2.132 1.00 0.00 N ATOM 721 NH2 ARG A 46 -0.498 8.916 -0.719 1.00 0.00 N ATOM 0 H ARG A 46 3.094 4.242 -3.494 1.00 0.00 H new ATOM 0 HA ARG A 46 4.808 6.021 -4.620 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.220 6.268 -2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.949 7.628 -2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.570 6.707 -4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.608 5.932 -3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.280 8.877 -3.501 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.958 8.338 -4.516 1.00 0.00 H new ATOM 0 HE ARG A 46 0.360 7.084 -2.168 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.299 10.397 -2.943 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.390 11.092 -1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.807 7.985 -0.441 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.797 9.733 -0.186 1.00 0.00 H new