USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 28 LYS NZ :NH3+ 143:sc= -1.03 (180deg=-3.13!) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -84:sc= 0.0505 USER MOD Single : A 30 GLN : amide:sc= -2.43 K(o=-2.4,f=-4.7!) USER MOD Single : A 31 ASN : amide:sc= -0.0252 X(o=-0.025,f=-0.36) USER MOD Single : A 36 HIS : no HD1:sc= -0.0317 X(o=-0.032,f=-0.013) USER MOD Single : A 37 CYS SG : rot 46:sc= -0.191 USER MOD Single : A 39 LYS NZ :NH3+ -126:sc= -0.528 (180deg=-3.17!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 8.184 -4.231 -6.745 1.00 0.00 N ATOM 224 CA LYS A 17 6.764 -4.289 -7.066 1.00 0.00 C ATOM 225 C LYS A 17 6.033 -5.244 -6.128 1.00 0.00 C ATOM 226 O LYS A 17 4.940 -4.943 -5.646 1.00 0.00 O ATOM 227 CB LYS A 17 6.567 -4.727 -8.520 1.00 0.00 C ATOM 228 CG LYS A 17 5.944 -3.655 -9.399 1.00 0.00 C ATOM 229 CD LYS A 17 5.096 -4.264 -10.504 1.00 0.00 C ATOM 230 CE LYS A 17 5.191 -3.458 -11.789 1.00 0.00 C ATOM 231 NZ LYS A 17 3.881 -3.376 -12.491 1.00 0.00 N ATOM 0 HA LYS A 17 6.345 -3.291 -6.935 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.532 -5.013 -8.939 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.935 -5.615 -8.541 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.328 -2.995 -8.788 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.730 -3.041 -9.839 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.421 -5.288 -10.691 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.056 -4.313 -10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.544 -2.452 -11.561 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.929 -3.913 -12.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.988 -2.818 -13.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.555 -4.334 -12.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.183 -2.918 -11.871 1.00 0.00 H new ATOM 245 N VAL A 18 6.643 -6.397 -5.874 1.00 0.00 N ATOM 246 CA VAL A 18 6.051 -7.396 -4.993 1.00 0.00 C ATOM 247 C VAL A 18 6.123 -6.954 -3.535 1.00 0.00 C ATOM 248 O VAL A 18 5.255 -7.289 -2.729 1.00 0.00 O ATOM 249 CB VAL A 18 6.751 -8.761 -5.139 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.019 -9.827 -4.338 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.847 -9.157 -6.605 1.00 0.00 C ATOM 0 H VAL A 18 7.547 -6.662 -6.266 1.00 0.00 H new ATOM 0 HA VAL A 18 5.007 -7.499 -5.288 1.00 0.00 H new ATOM 0 HB VAL A 18 7.762 -8.674 -4.742 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.529 -10.783 -4.454 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.008 -9.547 -3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.995 -9.915 -4.701 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.344 -10.123 -6.689 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.845 -9.226 -7.030 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.420 -8.406 -7.148 1.00 0.00 H new ATOM 261 N ALA A 19 7.163 -6.195 -3.204 1.00 0.00 N ATOM 262 CA ALA A 19 7.347 -5.703 -1.843 1.00 0.00 C ATOM 263 C ALA A 19 6.249 -4.714 -1.467 1.00 0.00 C ATOM 264 O ALA A 19 5.851 -4.623 -0.304 1.00 0.00 O ATOM 265 CB ALA A 19 8.717 -5.058 -1.696 1.00 0.00 C ATOM 0 H ALA A 19 7.890 -5.908 -3.859 1.00 0.00 H new ATOM 0 HA ALA A 19 7.284 -6.552 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.841 -4.695 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.491 -5.793 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.802 -4.223 -2.391 1.00 0.00 H new ATOM 271 N GLN A 20 5.742 -3.995 -2.463 1.00 0.00 N ATOM 272 CA GLN A 20 4.677 -3.036 -2.242 1.00 0.00 C ATOM 273 C GLN A 20 3.340 -3.719 -2.445 1.00 0.00 C ATOM 274 O GLN A 20 2.316 -3.276 -1.929 1.00 0.00 O ATOM 275 CB GLN A 20 4.815 -1.848 -3.195 1.00 0.00 C ATOM 276 CG GLN A 20 4.703 -2.229 -4.663 1.00 0.00 C ATOM 277 CD GLN A 20 4.458 -1.030 -5.558 1.00 0.00 C ATOM 278 OE1 GLN A 20 5.372 -0.536 -6.217 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.218 -0.555 -5.585 1.00 0.00 N ATOM 0 H GLN A 20 6.055 -4.062 -3.431 1.00 0.00 H new ATOM 0 HA GLN A 20 4.742 -2.660 -1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.046 -1.113 -2.959 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.778 -1.367 -3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.619 -2.730 -4.976 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.890 -2.944 -4.788 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.491 -0.996 -5.022 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.993 0.251 -6.169 1.00 0.00 H new ATOM 288 N GLY A 21 3.367 -4.817 -3.196 1.00 0.00 N ATOM 289 CA GLY A 21 2.159 -5.557 -3.444 1.00 0.00 C ATOM 290 C GLY A 21 1.699 -6.299 -2.211 1.00 0.00 C ATOM 291 O GLY A 21 0.503 -6.499 -1.995 1.00 0.00 O ATOM 0 H GLY A 21 4.205 -5.200 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.375 -4.875 -3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.326 -6.266 -4.255 1.00 0.00 H new ATOM 295 N LEU A 22 2.666 -6.695 -1.395 1.00 0.00 N ATOM 296 CA LEU A 22 2.389 -7.410 -0.158 1.00 0.00 C ATOM 297 C LEU A 22 2.123 -6.425 0.974 1.00 0.00 C ATOM 298 O LEU A 22 1.199 -6.609 1.765 1.00 0.00 O ATOM 299 CB LEU A 22 3.562 -8.324 0.204 1.00 0.00 C ATOM 300 CG LEU A 22 4.895 -7.610 0.439 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.035 -7.205 1.899 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.055 -8.500 0.014 1.00 0.00 C ATOM 0 H LEU A 22 3.657 -6.531 -1.570 1.00 0.00 H new ATOM 0 HA LEU A 22 1.500 -8.024 -0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.303 -8.882 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.694 -9.053 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 22 4.915 -6.705 -0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.989 -6.699 2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.221 -6.532 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.995 -8.094 2.529 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.996 -7.978 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.039 -9.422 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.962 -8.738 -1.046 1.00 0.00 H new ATOM 314 N CYS A 23 2.934 -5.370 1.041 1.00 0.00 N ATOM 315 CA CYS A 23 2.770 -4.355 2.074 1.00 0.00 C ATOM 316 C CYS A 23 1.391 -3.710 1.972 1.00 0.00 C ATOM 317 O CYS A 23 0.758 -3.402 2.983 1.00 0.00 O ATOM 318 CB CYS A 23 3.857 -3.285 1.943 1.00 0.00 C ATOM 319 SG CYS A 23 4.778 -2.963 3.482 1.00 0.00 S ATOM 0 H CYS A 23 3.705 -5.199 0.396 1.00 0.00 H new ATOM 0 HA CYS A 23 2.862 -4.836 3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.561 -3.591 1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.397 -2.356 1.607 1.00 0.00 H new ATOM 324 N ILE A 24 0.935 -3.510 0.739 1.00 0.00 N ATOM 325 CA ILE A 24 -0.361 -2.903 0.487 1.00 0.00 C ATOM 326 C ILE A 24 -1.493 -3.896 0.738 1.00 0.00 C ATOM 327 O ILE A 24 -2.494 -3.563 1.372 1.00 0.00 O ATOM 328 CB ILE A 24 -0.445 -2.370 -0.961 1.00 0.00 C ATOM 329 CG1 ILE A 24 -1.700 -1.512 -1.151 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.415 -3.518 -1.962 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.989 -2.305 -1.164 1.00 0.00 C ATOM 0 H ILE A 24 1.450 -3.763 -0.104 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.472 -2.068 1.179 1.00 0.00 H new ATOM 0 HB ILE A 24 0.426 -1.741 -1.143 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.748 -0.773 -0.351 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.614 -0.962 -2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.475 -3.119 -2.975 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.514 -4.077 -1.847 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.262 -4.180 -1.782 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.832 -1.628 -1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.965 -3.026 -1.981 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.100 -2.834 -0.217 1.00 0.00 H new ATOM 343 N SER A 25 -1.332 -5.116 0.235 1.00 0.00 N ATOM 344 CA SER A 25 -2.345 -6.152 0.405 1.00 0.00 C ATOM 345 C SER A 25 -2.557 -6.476 1.881 1.00 0.00 C ATOM 346 O SER A 25 -3.685 -6.480 2.371 1.00 0.00 O ATOM 347 CB SER A 25 -1.941 -7.417 -0.354 1.00 0.00 C ATOM 348 OG SER A 25 -2.493 -7.428 -1.659 1.00 0.00 O ATOM 0 H SER A 25 -0.511 -5.411 -0.293 1.00 0.00 H new ATOM 0 HA SER A 25 -3.284 -5.775 -0.001 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.854 -7.477 -0.415 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.278 -8.297 0.194 1.00 0.00 H new ATOM 0 HG SER A 25 -2.218 -8.246 -2.123 1.00 0.00 H new ATOM 354 N SER A 26 -1.463 -6.751 2.583 1.00 0.00 N ATOM 355 CA SER A 26 -1.524 -7.083 4.002 1.00 0.00 C ATOM 356 C SER A 26 -2.175 -5.958 4.805 1.00 0.00 C ATOM 357 O SER A 26 -3.082 -6.198 5.600 1.00 0.00 O ATOM 358 CB SER A 26 -0.120 -7.362 4.542 1.00 0.00 C ATOM 359 OG SER A 26 0.644 -6.171 4.618 1.00 0.00 O ATOM 0 H SER A 26 -0.521 -6.751 2.191 1.00 0.00 H new ATOM 0 HA SER A 26 -2.135 -7.979 4.110 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.191 -7.816 5.531 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.385 -8.081 3.897 1.00 0.00 H new ATOM 0 HG SER A 26 1.047 -5.985 3.744 1.00 0.00 H new ATOM 365 N CYS A 27 -1.700 -4.734 4.596 1.00 0.00 N ATOM 366 CA CYS A 27 -2.235 -3.579 5.309 1.00 0.00 C ATOM 367 C CYS A 27 -3.643 -3.226 4.833 1.00 0.00 C ATOM 368 O CYS A 27 -4.356 -2.469 5.491 1.00 0.00 O ATOM 369 CB CYS A 27 -1.307 -2.375 5.135 1.00 0.00 C ATOM 370 SG CYS A 27 0.118 -2.367 6.272 1.00 0.00 S ATOM 0 H CYS A 27 -0.949 -4.517 3.941 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.295 -3.841 6.365 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.940 -2.357 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.882 -1.461 5.283 1.00 0.00 H new ATOM 375 N LYS A 28 -4.042 -3.775 3.689 1.00 0.00 N ATOM 376 CA LYS A 28 -5.367 -3.511 3.137 1.00 0.00 C ATOM 377 C LYS A 28 -6.406 -4.467 3.719 1.00 0.00 C ATOM 378 O LYS A 28 -7.599 -4.164 3.735 1.00 0.00 O ATOM 379 CB LYS A 28 -5.341 -3.633 1.613 1.00 0.00 C ATOM 380 CG LYS A 28 -6.682 -3.348 0.955 1.00 0.00 C ATOM 381 CD LYS A 28 -6.963 -1.856 0.885 1.00 0.00 C ATOM 382 CE LYS A 28 -6.330 -1.229 -0.346 1.00 0.00 C ATOM 383 NZ LYS A 28 -5.926 0.184 -0.106 1.00 0.00 N ATOM 0 H LYS A 28 -3.468 -4.404 3.127 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.648 -2.494 3.409 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.597 -2.943 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.020 -4.639 1.343 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.692 -3.769 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.476 -3.843 1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.040 -1.688 0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.578 -1.369 1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.457 -1.811 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.035 -1.269 -1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.035 0.380 -0.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.668 0.822 -0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.793 0.339 0.914 1.00 0.00 H new ATOM 397 N PHE A 29 -5.946 -5.622 4.193 1.00 0.00 N ATOM 398 CA PHE A 29 -6.839 -6.620 4.772 1.00 0.00 C ATOM 399 C PHE A 29 -7.673 -6.024 5.905 1.00 0.00 C ATOM 400 O PHE A 29 -8.788 -6.473 6.169 1.00 0.00 O ATOM 401 CB PHE A 29 -6.033 -7.815 5.286 1.00 0.00 C ATOM 402 CG PHE A 29 -6.164 -9.041 4.427 1.00 0.00 C ATOM 403 CD1 PHE A 29 -5.532 -9.111 3.196 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.920 -10.123 4.851 1.00 0.00 C ATOM 405 CE1 PHE A 29 -5.651 -10.236 2.404 1.00 0.00 C ATOM 406 CE2 PHE A 29 -7.043 -11.251 4.062 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.407 -11.308 2.837 1.00 0.00 C ATOM 0 H PHE A 29 -4.962 -5.889 4.187 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.520 -6.957 3.990 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.981 -7.535 5.347 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.358 -8.054 6.298 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.940 -8.276 2.852 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.418 -10.084 5.808 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.153 -10.278 1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.636 -12.087 4.403 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.501 -12.189 2.219 1.00 0.00 H new ATOM 417 N GLN A 30 -7.125 -5.013 6.570 1.00 0.00 N ATOM 418 CA GLN A 30 -7.821 -4.359 7.674 1.00 0.00 C ATOM 419 C GLN A 30 -8.902 -3.406 7.164 1.00 0.00 C ATOM 420 O GLN A 30 -9.792 -3.008 7.913 1.00 0.00 O ATOM 421 CB GLN A 30 -6.826 -3.596 8.551 1.00 0.00 C ATOM 422 CG GLN A 30 -6.145 -2.438 7.839 1.00 0.00 C ATOM 423 CD GLN A 30 -4.695 -2.274 8.249 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.832 -3.059 7.855 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.417 -1.249 9.047 1.00 0.00 N ATOM 0 H GLN A 30 -6.203 -4.628 6.365 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.304 -5.134 8.268 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.347 -3.215 9.429 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.065 -4.289 8.908 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.199 -2.596 6.762 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.686 -1.516 8.053 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.162 -0.622 9.350 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.458 -1.089 9.356 1.00 0.00 H new ATOM 434 N ASN A 31 -8.820 -3.044 5.885 1.00 0.00 N ATOM 435 CA ASN A 31 -9.793 -2.137 5.283 1.00 0.00 C ATOM 436 C ASN A 31 -9.715 -0.754 5.922 1.00 0.00 C ATOM 437 O ASN A 31 -10.697 -0.012 5.943 1.00 0.00 O ATOM 438 CB ASN A 31 -11.208 -2.703 5.424 1.00 0.00 C ATOM 439 CG ASN A 31 -11.979 -2.665 4.119 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.815 -1.747 3.315 1.00 0.00 O ATOM 441 ND2 ASN A 31 -12.825 -3.664 3.902 1.00 0.00 N ATOM 0 H ASN A 31 -8.091 -3.365 5.247 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.556 -2.040 4.224 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.151 -3.732 5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.750 -2.134 6.180 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.371 -3.692 3.041 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.929 -4.404 4.596 1.00 0.00 H new ATOM 448 N CYS A 32 -8.541 -0.416 6.444 1.00 0.00 N ATOM 449 CA CYS A 32 -8.327 0.875 7.085 1.00 0.00 C ATOM 450 C CYS A 32 -6.852 1.265 7.038 1.00 0.00 C ATOM 451 O CYS A 32 -6.372 2.014 7.888 1.00 0.00 O ATOM 452 CB CYS A 32 -8.802 0.827 8.540 1.00 0.00 C ATOM 453 SG CYS A 32 -10.549 1.283 8.774 1.00 0.00 S ATOM 0 H CYS A 32 -7.720 -1.021 6.435 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.903 1.624 6.542 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.647 -0.180 8.928 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.181 1.497 9.135 1.00 0.00 H new ATOM 458 N GLY A 33 -6.138 0.746 6.043 1.00 0.00 N ATOM 459 CA GLY A 33 -4.724 1.048 5.912 1.00 0.00 C ATOM 460 C GLY A 33 -4.189 0.778 4.519 1.00 0.00 C ATOM 461 O GLY A 33 -4.077 -0.377 4.106 1.00 0.00 O ATOM 0 H GLY A 33 -6.512 0.123 5.327 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.557 2.095 6.163 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.162 0.454 6.633 1.00 0.00 H new ATOM 465 N THR A 34 -3.845 1.839 3.796 1.00 0.00 N ATOM 466 CA THR A 34 -3.305 1.701 2.451 1.00 0.00 C ATOM 467 C THR A 34 -1.783 1.734 2.489 1.00 0.00 C ATOM 468 O THR A 34 -1.188 2.641 3.074 1.00 0.00 O ATOM 469 CB THR A 34 -3.832 2.813 1.542 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.380 2.629 0.212 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.411 4.198 1.982 1.00 0.00 C ATOM 0 H THR A 34 -3.931 2.802 4.120 1.00 0.00 H new ATOM 0 HA THR A 34 -3.628 0.741 2.047 1.00 0.00 H new ATOM 0 HB THR A 34 -4.918 2.745 1.604 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.729 3.349 -0.354 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.819 4.938 1.294 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.787 4.391 2.987 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.323 4.264 1.983 1.00 0.00 H new ATOM 479 N GLY A 35 -1.159 0.735 1.873 1.00 0.00 N ATOM 480 CA GLY A 35 0.289 0.660 1.854 1.00 0.00 C ATOM 481 C GLY A 35 0.907 1.530 0.778 1.00 0.00 C ATOM 482 O GLY A 35 0.565 1.414 -0.399 1.00 0.00 O ATOM 0 H GLY A 35 -1.633 -0.026 1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.677 0.962 2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.593 -0.375 1.697 1.00 0.00 H new ATOM 486 N HIS A 36 1.824 2.402 1.183 1.00 0.00 N ATOM 487 CA HIS A 36 2.499 3.296 0.248 1.00 0.00 C ATOM 488 C HIS A 36 3.984 3.402 0.583 1.00 0.00 C ATOM 489 O HIS A 36 4.359 3.572 1.743 1.00 0.00 O ATOM 490 CB HIS A 36 1.851 4.683 0.277 1.00 0.00 C ATOM 491 CG HIS A 36 1.101 5.017 -0.976 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.230 5.377 -0.983 1.00 0.00 N ATOM 493 CD2 HIS A 36 1.503 5.046 -2.269 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.614 5.611 -2.226 1.00 0.00 C ATOM 495 NE2 HIS A 36 0.419 5.418 -3.023 1.00 0.00 N ATOM 0 H HIS A 36 2.118 2.509 2.154 1.00 0.00 H new ATOM 0 HA HIS A 36 2.399 2.882 -0.755 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.169 4.739 1.125 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.624 5.434 0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 36 2.492 4.819 -2.638 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.605 5.909 -2.536 1.00 0.00 H new ATOM 0 HE2 HIS A 36 0.413 5.528 -4.037 1.00 0.00 H new ATOM 504 N CYS A 37 4.825 3.298 -0.441 1.00 0.00 N ATOM 505 CA CYS A 37 6.269 3.380 -0.255 1.00 0.00 C ATOM 506 C CYS A 37 6.740 4.830 -0.256 1.00 0.00 C ATOM 507 O CYS A 37 7.033 5.398 -1.310 1.00 0.00 O ATOM 508 CB CYS A 37 6.992 2.596 -1.353 1.00 0.00 C ATOM 509 SG CYS A 37 6.539 3.096 -3.045 1.00 0.00 S ATOM 0 H CYS A 37 4.531 3.157 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 37 6.508 2.942 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.067 2.720 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.776 1.535 -1.229 1.00 0.00 H new ATOM 0 HG CYS A 37 6.549 4.393 -3.132 1.00 0.00 H new ATOM 514 N GLU A 38 6.814 5.425 0.930 1.00 0.00 N ATOM 515 CA GLU A 38 7.252 6.809 1.065 1.00 0.00 C ATOM 516 C GLU A 38 8.774 6.894 1.096 1.00 0.00 C ATOM 517 O GLU A 38 9.416 6.386 2.015 1.00 0.00 O ATOM 518 CB GLU A 38 6.668 7.429 2.337 1.00 0.00 C ATOM 519 CG GLU A 38 5.392 8.220 2.096 1.00 0.00 C ATOM 520 CD GLU A 38 4.283 7.370 1.509 1.00 0.00 C ATOM 521 OE1 GLU A 38 4.377 6.127 1.595 1.00 0.00 O ATOM 522 OE2 GLU A 38 3.319 7.946 0.961 1.00 0.00 O ATOM 0 H GLU A 38 6.576 4.970 1.811 1.00 0.00 H new ATOM 0 HA GLU A 38 6.891 7.366 0.200 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.464 6.637 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.413 8.085 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.054 8.653 3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.605 9.050 1.422 1.00 0.00 H new ATOM 529 N LYS A 39 9.346 7.538 0.084 1.00 0.00 N ATOM 530 CA LYS A 39 10.794 7.688 -0.005 1.00 0.00 C ATOM 531 C LYS A 39 11.179 9.147 -0.221 1.00 0.00 C ATOM 532 O LYS A 39 10.862 9.737 -1.254 1.00 0.00 O ATOM 533 CB LYS A 39 11.347 6.830 -1.146 1.00 0.00 C ATOM 534 CG LYS A 39 10.780 5.420 -1.177 1.00 0.00 C ATOM 535 CD LYS A 39 10.267 5.052 -2.561 1.00 0.00 C ATOM 536 CE LYS A 39 11.327 4.329 -3.375 1.00 0.00 C ATOM 537 NZ LYS A 39 11.657 2.995 -2.799 1.00 0.00 N ATOM 0 H LYS A 39 8.829 7.964 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 39 11.227 7.353 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.132 7.320 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.432 6.775 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.550 4.711 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.968 5.338 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.385 4.419 -2.466 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.956 5.955 -3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.976 4.205 -4.399 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.229 4.939 -3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.683 2.928 -2.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.161 2.876 -1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.358 2.248 -3.458 1.00 0.00 H new ATOM 551 N ARG A 40 11.867 9.724 0.758 1.00 0.00 N ATOM 552 CA ARG A 40 12.298 11.114 0.669 1.00 0.00 C ATOM 553 C ARG A 40 13.799 11.198 0.406 1.00 0.00 C ATOM 554 O ARG A 40 14.228 11.365 -0.736 1.00 0.00 O ATOM 555 CB ARG A 40 11.941 11.866 1.953 1.00 0.00 C ATOM 556 CG ARG A 40 10.540 12.458 1.941 1.00 0.00 C ATOM 557 CD ARG A 40 10.506 13.832 2.593 1.00 0.00 C ATOM 558 NE ARG A 40 9.979 14.852 1.690 1.00 0.00 N ATOM 559 CZ ARG A 40 10.689 15.420 0.717 1.00 0.00 C ATOM 560 NH1 ARG A 40 11.954 15.071 0.518 1.00 0.00 N ATOM 561 NH2 ARG A 40 10.133 16.339 -0.061 1.00 0.00 N ATOM 0 H ARG A 40 12.138 9.252 1.621 1.00 0.00 H new ATOM 0 HA ARG A 40 11.776 11.581 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.032 11.186 2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.664 12.667 2.108 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.185 12.534 0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.857 11.789 2.465 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.892 13.792 3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.512 14.110 2.906 1.00 0.00 H new ATOM 0 HE ARG A 40 9.010 15.147 1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.388 14.364 1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 40 12.493 15.510 -0.229 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.161 16.611 0.086 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.677 16.774 -0.806 1.00 0.00 H new ATOM 575 N GLY A 41 14.592 11.074 1.465 1.00 0.00 N ATOM 576 CA GLY A 41 16.036 11.129 1.319 1.00 0.00 C ATOM 577 C GLY A 41 16.642 9.760 1.078 1.00 0.00 C ATOM 578 O GLY A 41 17.701 9.440 1.617 1.00 0.00 O ATOM 0 H GLY A 41 14.262 10.937 2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.290 11.788 0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.474 11.565 2.217 1.00 0.00 H new ATOM 582 N GLY A 42 15.965 8.946 0.273 1.00 0.00 N ATOM 583 CA GLY A 42 16.455 7.613 -0.015 1.00 0.00 C ATOM 584 C GLY A 42 16.121 6.630 1.088 1.00 0.00 C ATOM 585 O GLY A 42 16.876 5.693 1.344 1.00 0.00 O ATOM 0 H GLY A 42 15.086 9.187 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.024 7.264 -0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.536 7.647 -0.154 1.00 0.00 H new ATOM 589 N ARG A 43 14.987 6.848 1.748 1.00 0.00 N ATOM 590 CA ARG A 43 14.559 5.976 2.836 1.00 0.00 C ATOM 591 C ARG A 43 13.093 5.571 2.674 1.00 0.00 C ATOM 592 O ARG A 43 12.197 6.243 3.182 1.00 0.00 O ATOM 593 CB ARG A 43 14.763 6.673 4.183 1.00 0.00 C ATOM 594 CG ARG A 43 15.863 6.052 5.028 1.00 0.00 C ATOM 595 CD ARG A 43 16.470 7.067 5.983 1.00 0.00 C ATOM 596 NE ARG A 43 17.753 6.617 6.516 1.00 0.00 N ATOM 597 CZ ARG A 43 18.648 7.428 7.078 1.00 0.00 C ATOM 598 NH1 ARG A 43 18.401 8.728 7.182 1.00 0.00 N ATOM 599 NH2 ARG A 43 19.791 6.937 7.537 1.00 0.00 N ATOM 0 H ARG A 43 14.350 7.619 1.549 1.00 0.00 H new ATOM 0 HA ARG A 43 15.168 5.073 2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.000 7.722 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.828 6.646 4.742 1.00 0.00 H new ATOM 0 HG2 ARG A 43 15.459 5.214 5.595 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.641 5.652 4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.605 8.016 5.465 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.779 7.249 6.806 1.00 0.00 H new ATOM 0 HE ARG A 43 17.977 5.624 6.454 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.523 9.110 6.831 1.00 0.00 H new ATOM 0 HH12 ARG A 43 19.089 9.345 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 43 19.985 5.939 7.460 1.00 0.00 H new ATOM 0 HH22 ARG A 43 20.476 7.558 7.967 1.00 0.00 H new ATOM 613 N PRO A 44 12.832 4.462 1.961 1.00 0.00 N ATOM 614 CA PRO A 44 11.468 3.969 1.737 1.00 0.00 C ATOM 615 C PRO A 44 10.758 3.628 3.044 1.00 0.00 C ATOM 616 O PRO A 44 11.391 3.217 4.017 1.00 0.00 O ATOM 617 CB PRO A 44 11.667 2.704 0.892 1.00 0.00 C ATOM 618 CG PRO A 44 13.034 2.834 0.311 1.00 0.00 C ATOM 619 CD PRO A 44 13.839 3.600 1.320 1.00 0.00 C ATOM 0 HA PRO A 44 10.842 4.719 1.254 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.582 1.805 1.503 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.912 2.630 0.110 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.473 1.854 0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.004 3.358 -0.644 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.320 2.938 2.040 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.628 4.184 0.847 1.00 0.00 H new ATOM 627 N THR A 45 9.440 3.800 3.058 1.00 0.00 N ATOM 628 CA THR A 45 8.644 3.510 4.244 1.00 0.00 C ATOM 629 C THR A 45 7.304 2.888 3.863 1.00 0.00 C ATOM 630 O THR A 45 6.656 3.321 2.911 1.00 0.00 O ATOM 631 CB THR A 45 8.414 4.788 5.054 1.00 0.00 C ATOM 632 OG1 THR A 45 9.639 5.463 5.283 1.00 0.00 O ATOM 633 CG2 THR A 45 7.769 4.535 6.400 1.00 0.00 C ATOM 0 H THR A 45 8.901 4.139 2.261 1.00 0.00 H new ATOM 0 HA THR A 45 9.195 2.794 4.854 1.00 0.00 H new ATOM 0 HB THR A 45 7.736 5.394 4.453 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.472 6.278 5.801 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.634 5.482 6.923 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.799 4.059 6.255 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.409 3.881 6.993 1.00 0.00 H new ATOM 641 N CYS A 46 6.896 1.868 4.611 1.00 0.00 N ATOM 642 CA CYS A 46 5.633 1.187 4.352 1.00 0.00 C ATOM 643 C CYS A 46 4.521 1.744 5.235 1.00 0.00 C ATOM 644 O CYS A 46 4.152 1.138 6.242 1.00 0.00 O ATOM 645 CB CYS A 46 5.784 -0.319 4.586 1.00 0.00 C ATOM 646 SG CYS A 46 5.869 -1.305 3.055 1.00 0.00 S ATOM 0 H CYS A 46 7.422 1.495 5.401 1.00 0.00 H new ATOM 0 HA CYS A 46 5.363 1.360 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.687 -0.496 5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.943 -0.669 5.185 1.00 0.00 H new ATOM 651 N VAL A 47 3.989 2.900 4.852 1.00 0.00 N ATOM 652 CA VAL A 47 2.917 3.537 5.609 1.00 0.00 C ATOM 653 C VAL A 47 1.571 2.897 5.291 1.00 0.00 C ATOM 654 O VAL A 47 1.240 2.672 4.127 1.00 0.00 O ATOM 655 CB VAL A 47 2.839 5.047 5.316 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.093 5.754 5.806 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.623 5.295 3.830 1.00 0.00 C ATOM 0 H VAL A 47 4.283 3.415 4.022 1.00 0.00 H new ATOM 0 HA VAL A 47 3.146 3.395 6.665 1.00 0.00 H new ATOM 0 HB VAL A 47 1.986 5.457 5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.018 6.820 5.589 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.196 5.609 6.881 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.965 5.341 5.299 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.571 6.368 3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.452 4.869 3.266 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.691 4.826 3.515 1.00 0.00 H new ATOM 667 N CYS A 48 0.799 2.601 6.332 1.00 0.00 N ATOM 668 CA CYS A 48 -0.511 1.982 6.159 1.00 0.00 C ATOM 669 C CYS A 48 -1.605 2.812 6.823 1.00 0.00 C ATOM 670 O CYS A 48 -1.711 2.851 8.049 1.00 0.00 O ATOM 671 CB CYS A 48 -0.506 0.566 6.737 1.00 0.00 C ATOM 672 SG CYS A 48 0.851 -0.481 6.119 1.00 0.00 S ATOM 0 H CYS A 48 1.057 2.779 7.303 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.722 1.933 5.091 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.438 0.628 7.823 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.457 0.086 6.504 1.00 0.00 H new ATOM 677 N ASP A 49 -2.417 3.474 6.004 1.00 0.00 N ATOM 678 CA ASP A 49 -3.508 4.302 6.512 1.00 0.00 C ATOM 679 C ASP A 49 -4.590 4.484 5.451 1.00 0.00 C ATOM 680 O ASP A 49 -4.340 5.059 4.394 1.00 0.00 O ATOM 681 CB ASP A 49 -2.975 5.667 6.957 1.00 0.00 C ATOM 682 CG ASP A 49 -2.823 5.764 8.462 1.00 0.00 C ATOM 683 OD1 ASP A 49 -1.886 5.141 9.006 1.00 0.00 O ATOM 684 OD2 ASP A 49 -3.639 6.464 9.098 1.00 0.00 O ATOM 0 H ASP A 49 -2.341 3.454 4.987 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.949 3.795 7.371 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.010 5.849 6.484 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.652 6.449 6.612 1.00 0.00 H new ATOM 689 N ARG A 50 -5.788 3.980 5.732 1.00 0.00 N ATOM 690 CA ARG A 50 -6.897 4.088 4.791 1.00 0.00 C ATOM 691 C ARG A 50 -8.237 3.886 5.490 1.00 0.00 C ATOM 692 O ARG A 50 -9.171 3.334 4.910 1.00 0.00 O ATOM 693 CB ARG A 50 -6.741 3.068 3.663 1.00 0.00 C ATOM 694 CG ARG A 50 -7.649 3.334 2.473 1.00 0.00 C ATOM 695 CD ARG A 50 -8.119 2.039 1.830 1.00 0.00 C ATOM 696 NE ARG A 50 -9.248 2.256 0.927 1.00 0.00 N ATOM 697 CZ ARG A 50 -9.146 2.857 -0.256 1.00 0.00 C ATOM 698 NH1 ARG A 50 -7.970 3.298 -0.685 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.223 3.015 -1.013 1.00 0.00 N ATOM 0 H ARG A 50 -6.015 3.495 6.600 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.878 5.093 4.370 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.705 3.067 3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.950 2.072 4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.513 3.915 2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.117 3.935 1.736 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.294 1.588 1.278 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.407 1.331 2.608 1.00 0.00 H new ATOM 0 HE ARG A 50 -10.168 1.928 1.221 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.138 3.177 -0.107 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.898 3.758 -1.593 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.129 2.676 -0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.146 3.476 -1.920 1.00 0.00 H new ATOM 713 N CYS A 51 -8.326 4.332 6.738 1.00 0.00 N ATOM 714 CA CYS A 51 -9.558 4.192 7.505 1.00 0.00 C ATOM 715 C CYS A 51 -10.466 5.401 7.307 1.00 0.00 C ATOM 716 O CYS A 51 -10.507 6.304 8.143 1.00 0.00 O ATOM 717 CB CYS A 51 -9.246 4.012 8.991 1.00 0.00 C ATOM 718 SG CYS A 51 -10.456 2.982 9.882 1.00 0.00 S ATOM 0 H CYS A 51 -7.564 4.791 7.238 1.00 0.00 H new ATOM 0 HA CYS A 51 -10.079 3.306 7.142 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.258 3.564 9.093 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.201 4.993 9.464 1.00 0.00 H new