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 149:sc= 1.59 USER MOD Set 1.2: A 39 CYS SG : rot -53:sc= 0.455 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.303 K(o=2.3,f=0.13!) USER MOD Set 1.4: A 49 CYS SG : rot 150:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 155:sc= 0.872 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.35 K(o=1,f=-0.61) USER MOD Set 2.3: A 18 CYS SG : rot -54:sc= -0.0777 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.297 K(o=1,f=-0.67) USER MOD Set 2.5: A 28 CYS SG : rot 87:sc= 0.184 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0214) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 33 LYS NZ :NH3+ 138:sc= 0.048 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -175:sc= 0.981 (180deg=0.959) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.442 K(o=-0.44,f=-2.1) 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 3.097 -3.803 29.958 1.00 0.00 N ATOM 218 CA VAL A 13 1.691 -3.392 30.132 1.00 0.00 C ATOM 219 C VAL A 13 1.217 -2.641 28.879 1.00 0.00 C ATOM 220 O VAL A 13 2.023 -1.967 28.236 1.00 0.00 O ATOM 221 CB VAL A 13 1.516 -2.574 31.435 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.154 -1.175 31.377 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.040 -2.464 31.835 1.00 0.00 C ATOM 0 HA VAL A 13 1.058 -4.272 30.242 1.00 0.00 H new ATOM 0 HB VAL A 13 2.054 -3.134 32.200 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.991 -0.661 32.324 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.225 -1.271 31.195 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.699 -0.601 30.570 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.046 -1.884 32.754 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.517 -1.969 31.039 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.368 -3.462 31.997 1.00 0.00 H new ATOM 233 N LYS A 14 -0.058 -2.789 28.501 1.00 0.00 N ATOM 234 CA LYS A 14 -0.606 -2.258 27.240 1.00 0.00 C ATOM 235 C LYS A 14 -1.933 -1.506 27.447 1.00 0.00 C ATOM 236 O LYS A 14 -2.865 -2.054 28.036 1.00 0.00 O ATOM 237 CB LYS A 14 -0.795 -3.439 26.266 1.00 0.00 C ATOM 238 CG LYS A 14 -0.693 -3.023 24.792 1.00 0.00 C ATOM 239 CD LYS A 14 -0.865 -4.245 23.878 1.00 0.00 C ATOM 240 CE LYS A 14 -0.606 -3.892 22.409 1.00 0.00 C ATOM 241 NZ LYS A 14 -0.800 -5.069 21.526 1.00 0.00 N ATOM 0 H LYS A 14 -0.748 -3.285 29.065 1.00 0.00 H new ATOM 0 HA LYS A 14 0.094 -1.530 26.830 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.043 -4.200 26.476 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.769 -3.896 26.442 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.457 -2.280 24.564 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.273 -2.555 24.606 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.179 -5.033 24.190 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.875 -4.641 23.985 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.278 -3.091 22.102 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.411 -3.516 22.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.617 -4.797 20.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.141 -5.824 21.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.778 -5.412 21.615 1.00 0.00 H new ATOM 255 N CYS A 15 -2.056 -0.280 26.936 1.00 0.00 N ATOM 256 CA CYS A 15 -3.267 0.546 27.056 1.00 0.00 C ATOM 257 C CYS A 15 -4.458 -0.025 26.280 1.00 0.00 C ATOM 258 O CYS A 15 -4.308 -0.459 25.136 1.00 0.00 O ATOM 259 CB CYS A 15 -2.941 1.950 26.562 1.00 0.00 C ATOM 260 SG CYS A 15 -4.330 3.111 26.493 1.00 0.00 S ATOM 0 H CYS A 15 -1.306 0.178 26.418 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.566 0.561 28.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.172 2.372 27.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.509 1.871 25.564 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.882 4.329 26.577 1.00 0.00 H new ATOM 265 N PHE A 16 -5.647 -0.005 26.889 1.00 0.00 N ATOM 266 CA PHE A 16 -6.892 -0.448 26.260 1.00 0.00 C ATOM 267 C PHE A 16 -7.504 0.634 25.342 1.00 0.00 C ATOM 268 O PHE A 16 -8.250 0.293 24.423 1.00 0.00 O ATOM 269 CB PHE A 16 -7.908 -0.858 27.344 1.00 0.00 C ATOM 270 CG PHE A 16 -7.557 -1.947 28.351 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.445 -2.804 28.206 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.416 -2.128 29.453 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.192 -3.803 29.165 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.178 -3.140 30.399 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.059 -3.975 30.258 1.00 0.00 C ATOM 0 H PHE A 16 -5.772 0.324 27.846 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.654 -1.306 25.632 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.155 0.039 27.911 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.818 -1.172 26.832 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.787 -2.693 27.357 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.271 -1.479 29.573 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.327 -4.441 29.060 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.853 -3.274 31.231 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.864 -4.748 30.987 1.00 0.00 H new ATOM 285 N ASN A 17 -7.198 1.923 25.560 1.00 0.00 N ATOM 286 CA ASN A 17 -7.734 3.033 24.761 1.00 0.00 C ATOM 287 C ASN A 17 -6.992 3.181 23.421 1.00 0.00 C ATOM 288 O ASN A 17 -7.599 3.002 22.363 1.00 0.00 O ATOM 289 CB ASN A 17 -7.707 4.347 25.570 1.00 0.00 C ATOM 290 CG ASN A 17 -8.269 5.534 24.780 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.258 5.430 24.064 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.654 6.697 24.869 1.00 0.00 N ATOM 0 H ASN A 17 -6.567 2.225 26.302 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.773 2.802 24.524 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.284 4.218 26.486 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.681 4.566 25.868 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.002 7.500 24.345 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.830 6.794 25.462 1.00 0.00 H new ATOM 299 N CYS A 18 -5.690 3.497 23.447 1.00 0.00 N ATOM 300 CA CYS A 18 -4.904 3.771 22.225 1.00 0.00 C ATOM 301 C CYS A 18 -4.128 2.558 21.688 1.00 0.00 C ATOM 302 O CYS A 18 -3.727 2.552 20.520 1.00 0.00 O ATOM 303 CB CYS A 18 -3.975 4.973 22.433 1.00 0.00 C ATOM 304 SG CYS A 18 -2.465 4.698 23.403 1.00 0.00 S ATOM 0 H CYS A 18 -5.149 3.571 24.309 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.634 4.011 21.452 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.683 5.347 21.452 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.548 5.763 22.918 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.776 4.174 24.551 1.00 0.00 H new ATOM 309 N GLY A 19 -3.948 1.511 22.505 1.00 0.00 N ATOM 310 CA GLY A 19 -3.303 0.246 22.127 1.00 0.00 C ATOM 311 C GLY A 19 -1.790 0.202 22.352 1.00 0.00 C ATOM 312 O GLY A 19 -1.190 -0.853 22.154 1.00 0.00 O ATOM 0 H GLY A 19 -4.257 1.521 23.477 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.764 -0.563 22.693 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.505 0.053 21.073 1.00 0.00 H new ATOM 316 N LYS A 20 -1.147 1.306 22.742 1.00 0.00 N ATOM 317 CA LYS A 20 0.315 1.378 22.892 1.00 0.00 C ATOM 318 C LYS A 20 0.813 0.845 24.253 1.00 0.00 C ATOM 319 O LYS A 20 0.102 0.853 25.262 1.00 0.00 O ATOM 320 CB LYS A 20 0.795 2.821 22.640 1.00 0.00 C ATOM 321 CG LYS A 20 0.908 3.236 21.163 1.00 0.00 C ATOM 322 CD LYS A 20 -0.412 3.210 20.373 1.00 0.00 C ATOM 323 CE LYS A 20 -0.277 3.807 18.965 1.00 0.00 C ATOM 324 NZ LYS A 20 -0.094 5.283 18.987 1.00 0.00 N ATOM 0 H LYS A 20 -1.624 2.180 22.964 1.00 0.00 H new ATOM 0 HA LYS A 20 0.753 0.719 22.143 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.109 3.505 23.140 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.770 2.948 23.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.321 4.243 21.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.621 2.575 20.670 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.762 2.181 20.294 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.171 3.763 20.926 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.571 3.347 18.458 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.166 3.563 18.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.093 5.647 18.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.872 5.721 19.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.811 5.514 19.444 1.00 0.00 H new ATOM 338 N GLU A 21 2.060 0.379 24.266 1.00 0.00 N ATOM 339 CA GLU A 21 2.793 -0.126 25.421 1.00 0.00 C ATOM 340 C GLU A 21 3.165 0.927 26.474 1.00 0.00 C ATOM 341 O GLU A 21 3.080 2.141 26.268 1.00 0.00 O ATOM 342 CB GLU A 21 4.057 -0.816 24.907 1.00 0.00 C ATOM 343 CG GLU A 21 3.634 -2.040 24.098 1.00 0.00 C ATOM 344 CD GLU A 21 3.775 -1.841 22.580 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.156 -0.894 22.039 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.498 -2.628 21.926 1.00 0.00 O ATOM 0 H GLU A 21 2.620 0.342 23.414 1.00 0.00 H new ATOM 0 HA GLU A 21 2.125 -0.811 25.943 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.638 -0.133 24.288 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.695 -1.112 25.740 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.237 -2.895 24.403 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.597 -2.281 24.332 1.00 0.00 H new ATOM 353 N GLY A 22 3.617 0.411 27.619 1.00 0.00 N ATOM 354 CA GLY A 22 4.269 1.161 28.700 1.00 0.00 C ATOM 355 C GLY A 22 3.341 1.943 29.632 1.00 0.00 C ATOM 356 O GLY A 22 3.834 2.605 30.544 1.00 0.00 O ATOM 0 H GLY A 22 3.536 -0.584 27.829 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.849 0.461 29.302 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.976 1.860 28.254 1.00 0.00 H new ATOM 360 N HIS A 23 2.024 1.879 29.432 1.00 0.00 N ATOM 361 CA HIS A 23 1.035 2.604 30.228 1.00 0.00 C ATOM 362 C HIS A 23 -0.360 1.932 30.217 1.00 0.00 C ATOM 363 O HIS A 23 -0.595 0.929 29.537 1.00 0.00 O ATOM 364 CB HIS A 23 1.000 4.070 29.742 1.00 0.00 C ATOM 365 CG HIS A 23 0.341 4.264 28.406 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.921 4.068 27.179 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.959 4.625 28.186 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.011 4.310 26.241 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.175 4.659 26.806 1.00 0.00 N ATOM 0 H HIS A 23 1.607 1.309 28.696 1.00 0.00 H new ATOM 0 HA HIS A 23 1.334 2.581 31.276 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.476 4.674 30.483 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.021 4.447 29.688 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.887 3.789 27.009 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.692 4.846 28.947 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.156 4.234 25.177 1.00 0.00 H new ATOM 377 N ILE A 24 -1.286 2.518 30.981 1.00 0.00 N ATOM 378 CA ILE A 24 -2.699 2.130 31.114 1.00 0.00 C ATOM 379 C ILE A 24 -3.596 3.335 30.802 1.00 0.00 C ATOM 380 O ILE A 24 -3.155 4.476 30.950 1.00 0.00 O ATOM 381 CB ILE A 24 -2.971 1.585 32.540 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.704 2.634 33.651 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.151 0.302 32.772 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.092 2.156 35.055 1.00 0.00 C ATOM 0 H ILE A 24 -1.058 3.326 31.560 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.927 1.337 30.402 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.033 1.350 32.604 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.646 2.895 33.645 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.258 3.544 33.420 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.345 -0.077 33.775 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.438 -0.451 32.038 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.089 0.525 32.668 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.877 2.942 35.779 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.156 1.922 35.079 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.519 1.264 35.307 1.00 0.00 H new ATOM 396 N ALA A 25 -4.860 3.122 30.434 1.00 0.00 N ATOM 397 CA ALA A 25 -5.768 4.198 30.026 1.00 0.00 C ATOM 398 C ALA A 25 -5.989 5.283 31.103 1.00 0.00 C ATOM 399 O ALA A 25 -6.222 6.442 30.762 1.00 0.00 O ATOM 400 CB ALA A 25 -7.095 3.563 29.593 1.00 0.00 C ATOM 0 H ALA A 25 -5.286 2.195 30.410 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.303 4.731 29.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.789 4.345 29.284 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.918 2.884 28.759 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.522 3.008 30.428 1.00 0.00 H new ATOM 406 N LYS A 26 -5.860 4.943 32.391 1.00 0.00 N ATOM 407 CA LYS A 26 -5.897 5.895 33.517 1.00 0.00 C ATOM 408 C LYS A 26 -4.726 6.901 33.494 1.00 0.00 C ATOM 409 O LYS A 26 -4.864 8.045 33.930 1.00 0.00 O ATOM 410 CB LYS A 26 -5.898 5.069 34.817 1.00 0.00 C ATOM 411 CG LYS A 26 -6.336 5.881 36.045 1.00 0.00 C ATOM 412 CD LYS A 26 -6.402 4.984 37.290 1.00 0.00 C ATOM 413 CE LYS A 26 -6.937 5.779 38.488 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.002 4.945 39.717 1.00 0.00 N ATOM 0 H LYS A 26 -5.724 3.977 32.690 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.797 6.505 33.441 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.564 4.214 34.697 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.898 4.672 34.989 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.636 6.699 36.216 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.312 6.330 35.862 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.047 4.127 37.096 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.411 4.592 37.518 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.296 6.642 38.667 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.930 6.163 38.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.368 5.516 40.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.634 4.135 39.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.050 4.600 39.953 1.00 0.00 H new ATOM 428 N ASN A 27 -3.578 6.464 32.970 1.00 0.00 N ATOM 429 CA ASN A 27 -2.327 7.218 32.836 1.00 0.00 C ATOM 430 C ASN A 27 -2.161 7.829 31.420 1.00 0.00 C ATOM 431 O ASN A 27 -1.402 8.779 31.227 1.00 0.00 O ATOM 432 CB ASN A 27 -1.206 6.219 33.173 1.00 0.00 C ATOM 433 CG ASN A 27 0.173 6.823 33.419 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.358 8.024 33.576 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.184 5.976 33.493 1.00 0.00 N ATOM 0 H ASN A 27 -3.491 5.515 32.605 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.308 8.076 33.508 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.500 5.659 34.061 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.127 5.502 32.356 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.125 6.321 33.682 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.023 4.977 33.361 1.00 0.00 H new ATOM 442 N CYS A 28 -2.886 7.296 30.427 1.00 0.00 N ATOM 443 CA CYS A 28 -2.895 7.743 29.026 1.00 0.00 C ATOM 444 C CYS A 28 -3.260 9.224 28.836 1.00 0.00 C ATOM 445 O CYS A 28 -4.057 9.790 29.594 1.00 0.00 O ATOM 446 CB CYS A 28 -3.872 6.875 28.233 1.00 0.00 C ATOM 447 SG CYS A 28 -3.823 7.145 26.444 1.00 0.00 S ATOM 0 H CYS A 28 -3.511 6.505 30.585 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.873 7.635 28.662 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.656 5.826 28.437 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.884 7.067 28.590 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.900 6.396 25.917 1.00 0.00 H new ATOM 452 N ARG A 29 -2.685 9.832 27.790 1.00 0.00 N ATOM 453 CA ARG A 29 -2.906 11.223 27.362 1.00 0.00 C ATOM 454 C ARG A 29 -3.557 11.335 25.966 1.00 0.00 C ATOM 455 O ARG A 29 -3.802 12.450 25.496 1.00 0.00 O ATOM 456 CB ARG A 29 -1.562 11.979 27.397 1.00 0.00 C ATOM 457 CG ARG A 29 -0.946 12.025 28.806 1.00 0.00 C ATOM 458 CD ARG A 29 0.346 12.850 28.822 1.00 0.00 C ATOM 459 NE ARG A 29 0.950 12.858 30.166 1.00 0.00 N ATOM 460 CZ ARG A 29 2.069 13.479 30.522 1.00 0.00 C ATOM 461 NH1 ARG A 29 2.780 14.185 29.667 1.00 0.00 N ATOM 462 NH2 ARG A 29 2.494 13.393 31.765 1.00 0.00 N ATOM 0 H ARG A 29 -2.020 9.345 27.189 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.613 11.674 28.058 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.861 11.499 26.714 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.712 12.997 27.037 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.663 12.455 29.505 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.737 11.011 29.147 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.054 12.437 28.103 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.133 13.872 28.509 1.00 0.00 H new ATOM 0 HE ARG A 29 0.461 12.336 30.894 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.476 14.268 28.697 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.635 14.649 29.975 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.965 12.852 32.449 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.353 13.868 32.044 1.00 0.00 H new ATOM 476 N ALA A 30 -3.838 10.217 25.283 1.00 0.00 N ATOM 477 CA ALA A 30 -4.502 10.196 23.973 1.00 0.00 C ATOM 478 C ALA A 30 -6.011 10.528 24.090 1.00 0.00 C ATOM 479 O ALA A 30 -6.586 10.347 25.172 1.00 0.00 O ATOM 480 CB ALA A 30 -4.268 8.812 23.343 1.00 0.00 C ATOM 0 H ALA A 30 -3.606 9.287 25.631 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.077 10.968 23.331 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.752 8.770 22.367 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.198 8.642 23.225 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.688 8.042 23.990 1.00 0.00 H new ATOM 486 N PRO A 31 -6.675 10.975 23.001 1.00 0.00 N ATOM 487 CA PRO A 31 -8.122 11.173 22.983 1.00 0.00 C ATOM 488 C PRO A 31 -8.857 9.844 23.200 1.00 0.00 C ATOM 489 O PRO A 31 -8.396 8.782 22.776 1.00 0.00 O ATOM 490 CB PRO A 31 -8.448 11.812 21.629 1.00 0.00 C ATOM 491 CG PRO A 31 -7.298 11.354 20.735 1.00 0.00 C ATOM 492 CD PRO A 31 -6.113 11.310 21.698 1.00 0.00 C ATOM 0 HA PRO A 31 -8.454 11.822 23.793 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.412 11.475 21.248 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.495 12.899 21.698 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.495 10.378 20.292 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.125 12.048 19.913 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.381 10.566 21.384 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.598 12.270 21.729 1.00 0.00 H new ATOM 500 N ARG A 32 -10.001 9.913 23.889 1.00 0.00 N ATOM 501 CA ARG A 32 -10.773 8.746 24.330 1.00 0.00 C ATOM 502 C ARG A 32 -11.947 8.462 23.385 1.00 0.00 C ATOM 503 O ARG A 32 -12.645 9.371 22.934 1.00 0.00 O ATOM 504 CB ARG A 32 -11.212 8.920 25.791 1.00 0.00 C ATOM 505 CG ARG A 32 -10.021 9.190 26.729 1.00 0.00 C ATOM 506 CD ARG A 32 -10.442 9.246 28.203 1.00 0.00 C ATOM 507 NE ARG A 32 -9.297 9.546 29.087 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.315 8.722 29.444 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.217 7.490 28.997 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.389 9.118 30.284 1.00 0.00 N ATOM 0 H ARG A 32 -10.425 10.800 24.161 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.133 7.865 24.288 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.921 9.745 25.860 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.735 8.022 26.121 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.273 8.409 26.597 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.550 10.133 26.452 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.211 10.007 28.333 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.885 8.293 28.492 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.254 10.492 29.467 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.913 7.127 28.346 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.445 6.897 29.301 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.419 10.063 30.668 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.639 8.481 30.554 1.00 0.00 H new ATOM 524 N LYS A 33 -12.132 7.177 23.075 1.00 0.00 N ATOM 525 CA LYS A 33 -13.112 6.662 22.101 1.00 0.00 C ATOM 526 C LYS A 33 -14.583 6.995 22.436 1.00 0.00 C ATOM 527 O LYS A 33 -14.928 7.358 23.560 1.00 0.00 O ATOM 528 CB LYS A 33 -12.894 5.140 21.957 1.00 0.00 C ATOM 529 CG LYS A 33 -11.557 4.827 21.266 1.00 0.00 C ATOM 530 CD LYS A 33 -11.286 3.321 21.187 1.00 0.00 C ATOM 531 CE LYS A 33 -10.021 3.074 20.355 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.594 1.652 20.405 1.00 0.00 N ATOM 0 H LYS A 33 -11.585 6.434 23.509 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.935 7.171 21.153 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -12.914 4.673 22.942 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.712 4.707 21.382 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.563 5.247 20.260 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.746 5.312 21.810 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.162 2.910 22.189 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.137 2.810 20.736 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.205 3.361 19.320 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.215 3.708 20.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.302 1.344 19.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.795 1.553 21.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.386 1.063 20.732 1.00 0.00 H new ATOM 546 N LYS A 34 -15.484 6.803 21.466 1.00 0.00 N ATOM 547 CA LYS A 34 -16.941 7.013 21.607 1.00 0.00 C ATOM 548 C LYS A 34 -17.683 5.829 22.280 1.00 0.00 C ATOM 549 O LYS A 34 -18.893 5.653 22.106 1.00 0.00 O ATOM 550 CB LYS A 34 -17.527 7.381 20.227 1.00 0.00 C ATOM 551 CG LYS A 34 -16.948 8.689 19.659 1.00 0.00 C ATOM 552 CD LYS A 34 -17.613 9.043 18.320 1.00 0.00 C ATOM 553 CE LYS A 34 -17.013 10.304 17.677 1.00 0.00 C ATOM 554 NZ LYS A 34 -17.340 11.544 18.431 1.00 0.00 N ATOM 0 H LYS A 34 -15.219 6.488 20.533 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.099 7.842 22.297 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.331 6.569 19.527 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.610 7.475 20.311 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.101 9.499 20.372 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -15.872 8.586 19.520 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -17.507 8.204 17.633 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -18.681 9.193 18.477 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -15.930 10.196 17.616 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.382 10.397 16.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -16.911 12.363 17.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -18.372 11.666 18.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -16.965 11.471 19.398 1.00 0.00 H new ATOM 568 N GLY A 35 -16.959 4.997 23.034 1.00 0.00 N ATOM 569 CA GLY A 35 -17.466 3.796 23.703 1.00 0.00 C ATOM 570 C GLY A 35 -16.419 3.049 24.530 1.00 0.00 C ATOM 571 O GLY A 35 -15.282 3.495 24.691 1.00 0.00 O ATOM 0 H GLY A 35 -15.964 5.148 23.202 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.293 4.079 24.354 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.870 3.118 22.951 1.00 0.00 H new ATOM 575 N CYS A 36 -16.840 1.905 25.061 1.00 0.00 N ATOM 576 CA CYS A 36 -16.086 1.015 25.946 1.00 0.00 C ATOM 577 C CYS A 36 -14.780 0.490 25.336 1.00 0.00 C ATOM 578 O CYS A 36 -14.735 0.124 24.159 1.00 0.00 O ATOM 579 CB CYS A 36 -17.008 -0.147 26.294 1.00 0.00 C ATOM 580 SG CYS A 36 -16.338 -1.416 27.388 1.00 0.00 S ATOM 0 H CYS A 36 -17.778 1.549 24.874 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.780 1.580 26.826 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.908 0.260 26.756 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.316 -0.627 25.365 1.00 0.00 H new ATOM 0 HG CYS A 36 -17.299 -1.930 28.096 1.00 0.00 H new ATOM 585 N TRP A 37 -13.720 0.402 26.142 1.00 0.00 N ATOM 586 CA TRP A 37 -12.449 -0.224 25.761 1.00 0.00 C ATOM 587 C TRP A 37 -12.411 -1.744 26.033 1.00 0.00 C ATOM 588 O TRP A 37 -11.544 -2.443 25.503 1.00 0.00 O ATOM 589 CB TRP A 37 -11.307 0.470 26.513 1.00 0.00 C ATOM 590 CG TRP A 37 -11.232 1.964 26.442 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.398 2.715 25.330 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.972 2.910 27.524 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.253 4.051 25.647 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.005 4.230 26.988 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.744 2.793 28.912 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.838 5.369 27.784 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.608 3.931 29.729 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.668 5.220 29.169 1.00 0.00 C ATOM 0 H TRP A 37 -13.719 0.769 27.094 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.336 -0.102 24.684 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.377 0.188 27.563 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.366 0.069 26.137 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.611 2.329 24.344 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.321 4.811 24.970 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.672 1.811 29.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.840 6.352 27.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.457 3.814 30.792 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.584 6.091 29.802 1.00 0.00 H new ATOM 609 N LYS A 38 -13.328 -2.262 26.860 1.00 0.00 N ATOM 610 CA LYS A 38 -13.362 -3.655 27.336 1.00 0.00 C ATOM 611 C LYS A 38 -14.265 -4.568 26.478 1.00 0.00 C ATOM 612 O LYS A 38 -13.949 -5.751 26.324 1.00 0.00 O ATOM 613 CB LYS A 38 -13.757 -3.602 28.822 1.00 0.00 C ATOM 614 CG LYS A 38 -13.743 -4.933 29.584 1.00 0.00 C ATOM 615 CD LYS A 38 -14.187 -4.674 31.034 1.00 0.00 C ATOM 616 CE LYS A 38 -14.095 -5.940 31.889 1.00 0.00 C ATOM 617 NZ LYS A 38 -14.614 -5.699 33.262 1.00 0.00 N ATOM 0 H LYS A 38 -14.096 -1.703 27.231 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.382 -4.121 27.232 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -13.083 -2.912 29.329 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.759 -3.179 28.893 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.411 -5.649 29.106 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.744 -5.368 29.566 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.564 -3.894 31.471 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -15.212 -4.304 31.040 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.663 -6.742 31.418 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.058 -6.272 31.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.462 -6.547 33.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.112 -4.893 33.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.631 -5.488 33.216 1.00 0.00 H new ATOM 631 N CYS A 39 -15.330 -4.032 25.860 1.00 0.00 N ATOM 632 CA CYS A 39 -16.135 -4.745 24.838 1.00 0.00 C ATOM 633 C CYS A 39 -16.242 -4.043 23.475 1.00 0.00 C ATOM 634 O CYS A 39 -16.340 -4.730 22.454 1.00 0.00 O ATOM 635 CB CYS A 39 -17.546 -5.068 25.350 1.00 0.00 C ATOM 636 SG CYS A 39 -18.740 -3.699 25.348 1.00 0.00 S ATOM 0 H CYS A 39 -15.664 -3.087 26.052 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.572 -5.663 24.667 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.953 -5.877 24.743 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.461 -5.446 26.369 1.00 0.00 H new ATOM 0 HG CYS A 39 -18.232 -2.679 25.973 1.00 0.00 H new ATOM 641 N GLY A 40 -16.209 -2.706 23.427 1.00 0.00 N ATOM 642 CA GLY A 40 -16.327 -1.904 22.197 1.00 0.00 C ATOM 643 C GLY A 40 -17.676 -1.201 21.991 1.00 0.00 C ATOM 644 O GLY A 40 -17.755 -0.309 21.145 1.00 0.00 O ATOM 0 H GLY A 40 -16.097 -2.134 24.264 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.541 -1.149 22.200 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.142 -2.554 21.342 1.00 0.00 H new ATOM 648 N LYS A 41 -18.734 -1.558 22.731 1.00 0.00 N ATOM 649 CA LYS A 41 -20.053 -0.902 22.619 1.00 0.00 C ATOM 650 C LYS A 41 -20.094 0.485 23.295 1.00 0.00 C ATOM 651 O LYS A 41 -19.323 0.780 24.210 1.00 0.00 O ATOM 652 CB LYS A 41 -21.156 -1.828 23.163 1.00 0.00 C ATOM 653 CG LYS A 41 -21.487 -2.982 22.201 1.00 0.00 C ATOM 654 CD LYS A 41 -22.472 -3.996 22.806 1.00 0.00 C ATOM 655 CE LYS A 41 -23.781 -3.350 23.281 1.00 0.00 C ATOM 656 NZ LYS A 41 -24.743 -4.366 23.774 1.00 0.00 N ATOM 0 H LYS A 41 -18.705 -2.307 23.423 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.236 -0.722 21.560 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.840 -2.239 24.122 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -22.057 -1.244 23.348 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.910 -2.574 21.283 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.566 -3.496 21.926 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -22.699 -4.761 22.064 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -21.996 -4.500 23.647 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.567 -2.635 24.075 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -24.230 -2.791 22.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -25.616 -3.895 24.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -24.965 -5.034 23.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -24.323 -4.883 24.573 1.00 0.00 H new ATOM 670 N GLU A 42 -21.005 1.345 22.846 1.00 0.00 N ATOM 671 CA GLU A 42 -21.234 2.695 23.371 1.00 0.00 C ATOM 672 C GLU A 42 -22.135 2.707 24.627 1.00 0.00 C ATOM 673 O GLU A 42 -22.648 1.672 25.060 1.00 0.00 O ATOM 674 CB GLU A 42 -21.785 3.605 22.250 1.00 0.00 C ATOM 675 CG GLU A 42 -23.156 3.211 21.671 1.00 0.00 C ATOM 676 CD GLU A 42 -23.048 2.190 20.525 1.00 0.00 C ATOM 677 OE1 GLU A 42 -22.858 0.983 20.805 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.149 2.590 19.341 1.00 0.00 O ATOM 0 H GLU A 42 -21.631 1.114 22.075 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.275 3.092 23.703 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.855 4.622 22.637 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.061 3.623 21.436 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.775 2.794 22.466 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.663 4.105 21.308 1.00 0.00 H new ATOM 685 N GLY A 43 -22.334 3.894 25.216 1.00 0.00 N ATOM 686 CA GLY A 43 -23.333 4.148 26.269 1.00 0.00 C ATOM 687 C GLY A 43 -22.892 3.872 27.710 1.00 0.00 C ATOM 688 O GLY A 43 -23.693 4.066 28.624 1.00 0.00 O ATOM 0 H GLY A 43 -21.794 4.724 24.970 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.643 5.191 26.201 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.213 3.540 26.059 1.00 0.00 H new ATOM 692 N HIS A 44 -21.647 3.447 27.940 1.00 0.00 N ATOM 693 CA HIS A 44 -21.140 3.050 29.257 1.00 0.00 C ATOM 694 C HIS A 44 -19.598 3.161 29.375 1.00 0.00 C ATOM 695 O HIS A 44 -18.880 3.218 28.372 1.00 0.00 O ATOM 696 CB HIS A 44 -21.652 1.626 29.565 1.00 0.00 C ATOM 697 CG HIS A 44 -21.093 0.552 28.673 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.448 0.305 27.371 1.00 0.00 N ATOM 699 CD2 HIS A 44 -20.114 -0.345 28.998 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.688 -0.706 26.918 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.860 -1.148 27.876 1.00 0.00 N ATOM 0 H HIS A 44 -20.949 3.367 27.201 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.521 3.746 30.005 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.410 1.383 30.600 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.739 1.619 29.482 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.163 0.802 26.840 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.620 -0.422 29.955 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.737 -1.109 25.917 1.00 0.00 H new ATOM 709 N GLN A 45 -19.097 3.172 30.616 1.00 0.00 N ATOM 710 CA GLN A 45 -17.673 3.053 30.953 1.00 0.00 C ATOM 711 C GLN A 45 -17.369 1.611 31.387 1.00 0.00 C ATOM 712 O GLN A 45 -18.216 0.944 31.985 1.00 0.00 O ATOM 713 CB GLN A 45 -17.315 4.028 32.088 1.00 0.00 C ATOM 714 CG GLN A 45 -17.293 5.502 31.634 1.00 0.00 C ATOM 715 CD GLN A 45 -16.802 6.465 32.726 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.668 6.126 33.896 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.505 7.709 32.409 1.00 0.00 N ATOM 0 H GLN A 45 -19.691 3.267 31.440 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.075 3.301 30.076 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.036 3.914 32.898 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.338 3.764 32.492 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.649 5.596 30.759 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.296 5.795 31.325 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.604 8.027 31.445 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.176 8.354 33.128 1.00 0.00 H new ATOM 726 N MET A 46 -16.153 1.122 31.120 1.00 0.00 N ATOM 727 CA MET A 46 -15.819 -0.300 31.272 1.00 0.00 C ATOM 728 C MET A 46 -15.848 -0.863 32.707 1.00 0.00 C ATOM 729 O MET A 46 -15.912 -2.081 32.875 1.00 0.00 O ATOM 730 CB MET A 46 -14.494 -0.600 30.566 1.00 0.00 C ATOM 731 CG MET A 46 -13.281 0.136 31.128 1.00 0.00 C ATOM 732 SD MET A 46 -11.713 -0.561 30.561 1.00 0.00 S ATOM 733 CE MET A 46 -10.582 0.309 31.675 1.00 0.00 C ATOM 0 H MET A 46 -15.376 1.697 30.794 1.00 0.00 H new ATOM 0 HA MET A 46 -16.636 -0.837 30.789 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.306 -1.672 30.620 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.597 -0.347 29.511 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.332 1.186 30.838 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.315 0.104 32.217 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.557 0.000 31.467 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.675 1.384 31.521 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.831 0.067 32.708 1.00 0.00 H new ATOM 743 N LYS A 47 -15.865 -0.025 33.751 1.00 0.00 N ATOM 744 CA LYS A 47 -16.117 -0.473 35.137 1.00 0.00 C ATOM 745 C LYS A 47 -17.556 -0.970 35.377 1.00 0.00 C ATOM 746 O LYS A 47 -17.786 -1.759 36.296 1.00 0.00 O ATOM 747 CB LYS A 47 -15.741 0.614 36.162 1.00 0.00 C ATOM 748 CG LYS A 47 -16.156 2.046 35.797 1.00 0.00 C ATOM 749 CD LYS A 47 -15.862 3.021 36.943 1.00 0.00 C ATOM 750 CE LYS A 47 -16.243 4.446 36.527 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.721 5.464 37.476 1.00 0.00 N ATOM 0 H LYS A 47 -15.706 0.979 33.666 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.465 -1.334 35.283 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.194 0.357 37.119 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.661 0.594 36.305 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.623 2.364 34.901 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.220 2.069 35.561 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.422 2.730 37.832 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.805 2.980 37.205 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.854 4.648 35.529 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.328 4.528 36.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -16.002 6.413 37.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -16.112 5.288 38.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.683 5.404 37.513 1.00 0.00 H new ATOM 765 N ASP A 48 -18.519 -0.557 34.547 1.00 0.00 N ATOM 766 CA ASP A 48 -19.895 -1.076 34.549 1.00 0.00 C ATOM 767 C ASP A 48 -20.039 -2.359 33.695 1.00 0.00 C ATOM 768 O ASP A 48 -21.099 -2.985 33.682 1.00 0.00 O ATOM 769 CB ASP A 48 -20.826 0.041 34.048 1.00 0.00 C ATOM 770 CG ASP A 48 -22.316 -0.259 34.291 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.704 -0.477 35.464 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.103 -0.222 33.315 1.00 0.00 O ATOM 0 H ASP A 48 -18.363 0.162 33.840 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.169 -1.365 35.564 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.564 0.975 34.546 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.661 0.192 32.981 1.00 0.00 H new ATOM 777 N CYS A 49 -18.978 -2.747 32.977 1.00 0.00 N ATOM 778 CA CYS A 49 -18.988 -3.800 31.958 1.00 0.00 C ATOM 779 C CYS A 49 -18.325 -5.117 32.393 1.00 0.00 C ATOM 780 O CYS A 49 -17.454 -5.151 33.273 1.00 0.00 O ATOM 781 CB CYS A 49 -18.312 -3.257 30.702 1.00 0.00 C ATOM 782 SG CYS A 49 -18.526 -4.317 29.261 1.00 0.00 S ATOM 0 H CYS A 49 -18.059 -2.321 33.095 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.031 -4.058 31.774 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.714 -2.269 30.480 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.247 -3.131 30.897 1.00 0.00 H new ATOM 0 HG CYS A 49 -18.529 -3.589 28.184 1.00 0.00 H new