USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 340 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 45 THR OG1 : rot 180:sc= 0.351 USER MOD Set 1.2: A 48 ASN : amide:sc= 0.365 K(o=0.72,f=0.0097) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -7.41! C(o=-8.3!,f=-8.4!) USER MOD Set 2.2: A 52 HIS :FLIP no HD1:sc= -0.925 F(o=-12,f=-8.3) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0421 X(o=-0.042,f=-0.057) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -154:sc= -0.0207 (180deg=-0.303) USER MOD Single : A 39 MET CE :methyl -178:sc= -0.257 (180deg=-0.265) USER MOD Single : A 40 ASN : amide:sc= -0.688 X(o=-0.69,f=-0.35) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 96:sc= 0.239 USER MOD ----------------------------------------------------------------- ATOM 216 N GLU A 13 8.852 4.143 -3.989 1.00 0.00 N ATOM 217 CA GLU A 13 9.683 3.076 -3.371 1.00 0.00 C ATOM 218 C GLU A 13 8.779 2.088 -2.626 1.00 0.00 C ATOM 219 O GLU A 13 8.871 0.890 -2.804 1.00 0.00 O ATOM 220 CB GLU A 13 10.658 3.714 -2.385 1.00 0.00 C ATOM 221 CG GLU A 13 11.820 2.755 -2.118 1.00 0.00 C ATOM 222 CD GLU A 13 12.776 2.765 -3.311 1.00 0.00 C ATOM 223 OE1 GLU A 13 12.779 3.748 -4.035 1.00 0.00 O ATOM 224 OE2 GLU A 13 13.489 1.791 -3.483 1.00 0.00 O ATOM 0 HA GLU A 13 10.235 2.545 -4.146 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.035 4.654 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.146 3.949 -1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.349 3.052 -1.212 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.442 1.747 -1.950 1.00 0.00 H new ATOM 231 N LEU A 14 7.915 2.586 -1.786 1.00 0.00 N ATOM 232 CA LEU A 14 7.009 1.684 -1.016 1.00 0.00 C ATOM 233 C LEU A 14 5.758 1.335 -1.832 1.00 0.00 C ATOM 234 O LEU A 14 5.469 0.182 -2.078 1.00 0.00 O ATOM 235 CB LEU A 14 6.591 2.376 0.283 1.00 0.00 C ATOM 236 CG LEU A 14 7.558 1.985 1.401 1.00 0.00 C ATOM 237 CD1 LEU A 14 7.099 2.612 2.718 1.00 0.00 C ATOM 238 CD2 LEU A 14 7.576 0.460 1.547 1.00 0.00 C ATOM 0 H LEU A 14 7.796 3.581 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 14 7.545 0.761 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.592 3.458 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.574 2.089 0.550 1.00 0.00 H new ATOM 0 HG LEU A 14 8.558 2.343 1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.789 2.332 3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.081 3.697 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.099 2.254 2.962 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.265 0.179 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.574 0.106 1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.901 0.009 0.610 1.00 0.00 H new ATOM 250 N HIS A 15 5.009 2.321 -2.239 1.00 0.00 N ATOM 251 CA HIS A 15 3.770 2.050 -3.022 1.00 0.00 C ATOM 252 C HIS A 15 4.080 1.091 -4.172 1.00 0.00 C ATOM 253 O HIS A 15 3.205 0.428 -4.692 1.00 0.00 O ATOM 254 CB HIS A 15 3.229 3.363 -3.590 1.00 0.00 C ATOM 255 CG HIS A 15 1.903 3.113 -4.253 1.00 0.00 C ATOM 256 ND1 HIS A 15 1.791 2.392 -5.432 1.00 0.00 N ATOM 257 CD2 HIS A 15 0.624 3.480 -3.915 1.00 0.00 C ATOM 258 CE1 HIS A 15 0.485 2.349 -5.757 1.00 0.00 C ATOM 259 NE2 HIS A 15 -0.269 2.997 -4.865 1.00 0.00 N ATOM 0 H HIS A 15 5.202 3.307 -2.063 1.00 0.00 H new ATOM 0 HA HIS A 15 3.025 1.598 -2.367 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.116 4.098 -2.793 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.935 3.779 -4.309 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.558 1.971 -5.957 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.353 4.057 -3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.095 1.851 -6.632 1.00 0.00 H new ATOM 267 N ASN A 16 5.315 1.015 -4.576 1.00 0.00 N ATOM 268 CA ASN A 16 5.669 0.098 -5.699 1.00 0.00 C ATOM 269 C ASN A 16 5.634 -1.355 -5.224 1.00 0.00 C ATOM 270 O ASN A 16 5.150 -2.229 -5.914 1.00 0.00 O ATOM 271 CB ASN A 16 7.068 0.432 -6.219 1.00 0.00 C ATOM 272 CG ASN A 16 6.957 1.458 -7.349 1.00 0.00 C ATOM 273 OD1 ASN A 16 6.389 2.517 -7.170 1.00 0.00 O ATOM 274 ND2 ASN A 16 7.477 1.185 -8.513 1.00 0.00 N ATOM 0 H ASN A 16 6.093 1.544 -4.182 1.00 0.00 H new ATOM 0 HA ASN A 16 4.943 0.228 -6.501 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.683 0.829 -5.411 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.559 -0.472 -6.580 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.407 1.861 -9.274 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.954 0.296 -8.663 1.00 0.00 H new ATOM 281 N LYS A 17 6.145 -1.626 -4.056 1.00 0.00 N ATOM 282 CA LYS A 17 6.134 -3.028 -3.550 1.00 0.00 C ATOM 283 C LYS A 17 4.690 -3.480 -3.343 1.00 0.00 C ATOM 284 O LYS A 17 4.346 -4.621 -3.580 1.00 0.00 O ATOM 285 CB LYS A 17 6.885 -3.097 -2.219 1.00 0.00 C ATOM 286 CG LYS A 17 8.330 -2.636 -2.417 1.00 0.00 C ATOM 287 CD LYS A 17 9.068 -2.681 -1.076 1.00 0.00 C ATOM 288 CE LYS A 17 10.533 -3.050 -1.310 1.00 0.00 C ATOM 289 NZ LYS A 17 11.357 -1.810 -1.353 1.00 0.00 N ATOM 0 H LYS A 17 6.569 -0.940 -3.431 1.00 0.00 H new ATOM 0 HA LYS A 17 6.621 -3.680 -4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.391 -2.468 -1.479 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.868 -4.116 -1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.831 -3.277 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.348 -1.624 -2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.001 -1.713 -0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.599 -3.411 -0.416 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.885 -3.706 -0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.636 -3.600 -2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.354 -2.061 -1.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.026 -1.200 -2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.268 -1.302 -0.450 1.00 0.00 H new ATOM 303 N PHE A 18 3.840 -2.594 -2.902 1.00 0.00 N ATOM 304 CA PHE A 18 2.418 -2.971 -2.680 1.00 0.00 C ATOM 305 C PHE A 18 1.740 -3.215 -4.030 1.00 0.00 C ATOM 306 O PHE A 18 0.862 -4.044 -4.152 1.00 0.00 O ATOM 307 CB PHE A 18 1.699 -1.840 -1.944 1.00 0.00 C ATOM 308 CG PHE A 18 0.237 -2.183 -1.793 1.00 0.00 C ATOM 309 CD1 PHE A 18 -0.663 -1.879 -2.821 1.00 0.00 C ATOM 310 CD2 PHE A 18 -0.219 -2.805 -0.624 1.00 0.00 C ATOM 311 CE1 PHE A 18 -2.020 -2.198 -2.681 1.00 0.00 C ATOM 312 CE2 PHE A 18 -1.575 -3.123 -0.484 1.00 0.00 C ATOM 313 CZ PHE A 18 -2.475 -2.819 -1.512 1.00 0.00 C ATOM 0 H PHE A 18 4.070 -1.624 -2.686 1.00 0.00 H new ATOM 0 HA PHE A 18 2.372 -3.880 -2.080 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.150 -1.686 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.809 -0.906 -2.495 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.311 -1.399 -3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.475 -3.039 0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.715 -1.965 -3.475 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.927 -3.603 0.417 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.521 -3.064 -1.403 1.00 0.00 H new ATOM 323 N LEU A 19 2.140 -2.499 -5.045 1.00 0.00 N ATOM 324 CA LEU A 19 1.514 -2.691 -6.384 1.00 0.00 C ATOM 325 C LEU A 19 1.938 -4.043 -6.963 1.00 0.00 C ATOM 326 O LEU A 19 1.128 -4.786 -7.480 1.00 0.00 O ATOM 327 CB LEU A 19 1.966 -1.571 -7.324 1.00 0.00 C ATOM 328 CG LEU A 19 0.992 -0.394 -7.231 1.00 0.00 C ATOM 329 CD1 LEU A 19 1.413 0.698 -8.216 1.00 0.00 C ATOM 330 CD2 LEU A 19 -0.420 -0.873 -7.577 1.00 0.00 C ATOM 0 H LEU A 19 2.872 -1.790 -5.005 1.00 0.00 H new ATOM 0 HA LEU A 19 0.429 -2.666 -6.281 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.972 -1.245 -7.059 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.010 -1.939 -8.349 1.00 0.00 H new ATOM 0 HG LEU A 19 1.004 0.007 -6.217 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.719 1.536 -8.149 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.419 1.040 -7.972 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.402 0.298 -9.230 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.115 -0.036 -7.511 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.430 -1.274 -8.591 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.722 -1.651 -6.876 1.00 0.00 H new ATOM 342 N ALA A 20 3.200 -4.369 -6.886 1.00 0.00 N ATOM 343 CA ALA A 20 3.661 -5.673 -7.440 1.00 0.00 C ATOM 344 C ALA A 20 3.101 -6.812 -6.591 1.00 0.00 C ATOM 345 O ALA A 20 2.844 -7.892 -7.082 1.00 0.00 O ATOM 346 CB ALA A 20 5.190 -5.729 -7.428 1.00 0.00 C ATOM 0 H ALA A 20 3.928 -3.792 -6.465 1.00 0.00 H new ATOM 0 HA ALA A 20 3.307 -5.775 -8.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.522 -6.684 -7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.589 -4.918 -8.037 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.550 -5.625 -6.404 1.00 0.00 H new ATOM 352 N ALA A 21 2.910 -6.584 -5.322 1.00 0.00 N ATOM 353 CA ALA A 21 2.361 -7.663 -4.456 1.00 0.00 C ATOM 354 C ALA A 21 0.888 -7.890 -4.806 1.00 0.00 C ATOM 355 O ALA A 21 0.419 -9.009 -4.866 1.00 0.00 O ATOM 356 CB ALA A 21 2.485 -7.255 -2.986 1.00 0.00 C ATOM 0 H ALA A 21 3.109 -5.702 -4.849 1.00 0.00 H new ATOM 0 HA ALA A 21 2.921 -8.584 -4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.082 -8.046 -2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.535 -7.093 -2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.926 -6.335 -2.815 1.00 0.00 H new ATOM 362 N VAL A 22 0.158 -6.835 -5.047 1.00 0.00 N ATOM 363 CA VAL A 22 -1.281 -6.987 -5.403 1.00 0.00 C ATOM 364 C VAL A 22 -1.396 -7.741 -6.722 1.00 0.00 C ATOM 365 O VAL A 22 -2.158 -8.677 -6.856 1.00 0.00 O ATOM 366 CB VAL A 22 -1.909 -5.606 -5.570 1.00 0.00 C ATOM 367 CG1 VAL A 22 -3.424 -5.747 -5.715 1.00 0.00 C ATOM 368 CG2 VAL A 22 -1.589 -4.752 -4.347 1.00 0.00 C ATOM 0 H VAL A 22 0.497 -5.874 -5.013 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.794 -7.536 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.505 -5.128 -6.462 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.872 -4.760 -5.834 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.651 -6.356 -6.590 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.832 -6.225 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.037 -3.765 -4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.993 -5.229 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.508 -4.650 -4.247 1.00 0.00 H new ATOM 378 N ASP A 23 -0.641 -7.331 -7.697 1.00 0.00 N ATOM 379 CA ASP A 23 -0.693 -8.008 -9.019 1.00 0.00 C ATOM 380 C ASP A 23 -0.331 -9.480 -8.847 1.00 0.00 C ATOM 381 O ASP A 23 -0.960 -10.359 -9.402 1.00 0.00 O ATOM 382 CB ASP A 23 0.322 -7.349 -9.947 1.00 0.00 C ATOM 383 CG ASP A 23 -0.005 -7.699 -11.399 1.00 0.00 C ATOM 384 OD1 ASP A 23 0.265 -8.822 -11.793 1.00 0.00 O ATOM 385 OD2 ASP A 23 -0.522 -6.839 -12.094 1.00 0.00 O ATOM 0 H ASP A 23 0.014 -6.552 -7.636 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.695 -7.925 -9.440 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.305 -6.268 -9.811 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.328 -7.686 -9.699 1.00 0.00 H new ATOM 390 N HIS A 24 0.687 -9.749 -8.084 1.00 0.00 N ATOM 391 CA HIS A 24 1.113 -11.160 -7.868 1.00 0.00 C ATOM 392 C HIS A 24 -0.014 -11.953 -7.200 1.00 0.00 C ATOM 393 O HIS A 24 -0.066 -13.163 -7.288 1.00 0.00 O ATOM 394 CB HIS A 24 2.355 -11.184 -6.974 1.00 0.00 C ATOM 395 CG HIS A 24 2.814 -12.604 -6.789 1.00 0.00 C ATOM 396 ND1 HIS A 24 2.565 -13.317 -5.628 1.00 0.00 N ATOM 397 CD2 HIS A 24 3.509 -13.456 -7.611 1.00 0.00 C ATOM 398 CE1 HIS A 24 3.102 -14.541 -5.781 1.00 0.00 C ATOM 399 NE2 HIS A 24 3.690 -14.680 -6.972 1.00 0.00 N ATOM 0 H HIS A 24 1.247 -9.050 -7.597 1.00 0.00 H new ATOM 0 HA HIS A 24 1.344 -11.615 -8.831 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.151 -10.589 -7.423 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.128 -10.735 -6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.862 -13.214 -8.603 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.062 -15.317 -5.031 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.168 -15.504 -7.335 1.00 0.00 H new ATOM 407 N LEU A 25 -0.912 -11.288 -6.524 1.00 0.00 N ATOM 408 CA LEU A 25 -2.021 -12.018 -5.847 1.00 0.00 C ATOM 409 C LEU A 25 -3.348 -11.727 -6.550 1.00 0.00 C ATOM 410 O LEU A 25 -4.384 -12.237 -6.169 1.00 0.00 O ATOM 411 CB LEU A 25 -2.124 -11.554 -4.395 1.00 0.00 C ATOM 412 CG LEU A 25 -0.728 -11.468 -3.774 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.719 -10.370 -2.712 1.00 0.00 C ATOM 414 CD2 LEU A 25 -0.376 -12.811 -3.127 1.00 0.00 C ATOM 0 H LEU A 25 -0.925 -10.274 -6.412 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.814 -13.087 -5.887 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.612 -10.581 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.742 -12.248 -3.826 1.00 0.00 H new ATOM 0 HG LEU A 25 0.006 -11.236 -4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.273 -10.304 -2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.974 -9.416 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.450 -10.606 -1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.618 -12.752 -2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.106 -13.044 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.390 -13.595 -3.885 1.00 0.00 H new ATOM 426 N GLY A 26 -3.336 -10.904 -7.560 1.00 0.00 N ATOM 427 CA GLY A 26 -4.607 -10.581 -8.262 1.00 0.00 C ATOM 428 C GLY A 26 -5.330 -9.478 -7.490 1.00 0.00 C ATOM 429 O GLY A 26 -5.847 -9.697 -6.413 1.00 0.00 O ATOM 0 H GLY A 26 -2.504 -10.443 -7.928 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.403 -10.256 -9.282 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.236 -11.468 -8.330 1.00 0.00 H new ATOM 433 N VAL A 27 -5.363 -8.293 -8.028 1.00 0.00 N ATOM 434 CA VAL A 27 -6.046 -7.171 -7.324 1.00 0.00 C ATOM 435 C VAL A 27 -7.472 -7.586 -6.963 1.00 0.00 C ATOM 436 O VAL A 27 -8.102 -7.003 -6.103 1.00 0.00 O ATOM 437 CB VAL A 27 -6.086 -5.945 -8.237 1.00 0.00 C ATOM 438 CG1 VAL A 27 -6.645 -6.344 -9.604 1.00 0.00 C ATOM 439 CG2 VAL A 27 -6.984 -4.874 -7.613 1.00 0.00 C ATOM 0 H VAL A 27 -4.946 -8.051 -8.927 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.499 -6.928 -6.413 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.077 -5.550 -8.358 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.673 -5.470 -10.255 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.007 -7.107 -10.049 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.654 -6.739 -9.483 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.013 -4.000 -8.263 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.992 -5.270 -7.492 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.587 -4.589 -6.639 1.00 0.00 H new ATOM 449 N GLU A 28 -7.988 -8.589 -7.619 1.00 0.00 N ATOM 450 CA GLU A 28 -9.376 -9.041 -7.318 1.00 0.00 C ATOM 451 C GLU A 28 -9.440 -9.629 -5.904 1.00 0.00 C ATOM 452 O GLU A 28 -10.355 -9.359 -5.153 1.00 0.00 O ATOM 453 CB GLU A 28 -9.795 -10.109 -8.332 1.00 0.00 C ATOM 454 CG GLU A 28 -11.255 -10.499 -8.091 1.00 0.00 C ATOM 455 CD GLU A 28 -12.130 -9.920 -9.205 1.00 0.00 C ATOM 456 OE1 GLU A 28 -11.606 -9.174 -10.015 1.00 0.00 O ATOM 457 OE2 GLU A 28 -13.309 -10.232 -9.227 1.00 0.00 O ATOM 0 H GLU A 28 -7.509 -9.115 -8.350 1.00 0.00 H new ATOM 0 HA GLU A 28 -10.051 -8.188 -7.382 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.672 -9.730 -9.347 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.154 -10.985 -8.239 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.353 -11.584 -8.065 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.587 -10.125 -7.122 1.00 0.00 H new ATOM 464 N ARG A 29 -8.482 -10.438 -5.537 1.00 0.00 N ATOM 465 CA ARG A 29 -8.504 -11.047 -4.174 1.00 0.00 C ATOM 466 C ARG A 29 -7.289 -10.579 -3.367 1.00 0.00 C ATOM 467 O ARG A 29 -6.977 -11.131 -2.330 1.00 0.00 O ATOM 468 CB ARG A 29 -8.470 -12.570 -4.300 1.00 0.00 C ATOM 469 CG ARG A 29 -9.899 -13.107 -4.388 1.00 0.00 C ATOM 470 CD ARG A 29 -9.866 -14.594 -4.746 1.00 0.00 C ATOM 471 NE ARG A 29 -11.129 -15.241 -4.292 1.00 0.00 N ATOM 472 CZ ARG A 29 -11.096 -16.421 -3.739 1.00 0.00 C ATOM 473 NH1 ARG A 29 -10.152 -17.265 -4.055 1.00 0.00 N ATOM 474 NH2 ARG A 29 -12.008 -16.758 -2.869 1.00 0.00 N ATOM 0 H ARG A 29 -7.688 -10.703 -6.119 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.414 -10.737 -3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.906 -12.860 -5.187 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.959 -13.005 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.412 -12.963 -3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.461 -12.554 -5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.748 -14.718 -5.823 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.009 -15.074 -4.274 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.020 -14.760 -4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.439 -17.002 -4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.127 -18.188 -3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.746 -16.098 -2.622 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.983 -17.681 -2.436 1.00 0.00 H new ATOM 488 N ALA A 30 -6.597 -9.576 -3.827 1.00 0.00 N ATOM 489 CA ALA A 30 -5.403 -9.092 -3.077 1.00 0.00 C ATOM 490 C ALA A 30 -5.843 -8.176 -1.934 1.00 0.00 C ATOM 491 O ALA A 30 -6.278 -7.062 -2.151 1.00 0.00 O ATOM 492 CB ALA A 30 -4.483 -8.317 -4.022 1.00 0.00 C ATOM 0 H ALA A 30 -6.805 -9.070 -4.688 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.868 -9.949 -2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.611 -7.964 -3.472 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.161 -8.970 -4.833 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.021 -7.464 -4.435 1.00 0.00 H new ATOM 498 N VAL A 31 -5.724 -8.632 -0.718 1.00 0.00 N ATOM 499 CA VAL A 31 -6.123 -7.783 0.439 1.00 0.00 C ATOM 500 C VAL A 31 -4.870 -7.150 1.046 1.00 0.00 C ATOM 501 O VAL A 31 -3.773 -7.625 0.829 1.00 0.00 O ATOM 502 CB VAL A 31 -6.820 -8.647 1.491 1.00 0.00 C ATOM 503 CG1 VAL A 31 -8.264 -8.913 1.061 1.00 0.00 C ATOM 504 CG2 VAL A 31 -6.076 -9.977 1.629 1.00 0.00 C ATOM 0 H VAL A 31 -5.367 -9.556 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.807 -7.002 0.106 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.818 -8.126 2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -8.760 -9.529 1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.794 -7.966 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -8.268 -9.434 0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.571 -10.595 2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.079 -10.497 0.671 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.047 -9.788 1.936 1.00 0.00 H new ATOM 514 N PRO A 32 -5.067 -6.095 1.792 1.00 0.00 N ATOM 515 CA PRO A 32 -3.963 -5.373 2.446 1.00 0.00 C ATOM 516 C PRO A 32 -3.475 -6.156 3.665 1.00 0.00 C ATOM 517 O PRO A 32 -2.331 -6.059 4.058 1.00 0.00 O ATOM 518 CB PRO A 32 -4.596 -4.042 2.861 1.00 0.00 C ATOM 519 CG PRO A 32 -6.121 -4.292 2.933 1.00 0.00 C ATOM 520 CD PRO A 32 -6.406 -5.528 2.059 1.00 0.00 C ATOM 0 HA PRO A 32 -3.094 -5.236 1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.210 -3.711 3.825 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.364 -3.259 2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.437 -4.464 3.962 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.673 -3.425 2.570 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.046 -6.243 2.576 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -6.915 -5.254 1.135 1.00 0.00 H new ATOM 528 N LYS A 33 -4.335 -6.933 4.260 1.00 0.00 N ATOM 529 CA LYS A 33 -3.922 -7.727 5.447 1.00 0.00 C ATOM 530 C LYS A 33 -2.934 -8.808 5.011 1.00 0.00 C ATOM 531 O LYS A 33 -1.886 -8.979 5.602 1.00 0.00 O ATOM 532 CB LYS A 33 -5.159 -8.379 6.065 1.00 0.00 C ATOM 533 CG LYS A 33 -4.729 -9.445 7.072 1.00 0.00 C ATOM 534 CD LYS A 33 -4.676 -10.806 6.377 1.00 0.00 C ATOM 535 CE LYS A 33 -4.903 -11.915 7.407 1.00 0.00 C ATOM 536 NZ LYS A 33 -5.994 -12.812 6.935 1.00 0.00 N ATOM 0 H LYS A 33 -5.307 -7.052 3.975 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.446 -7.078 6.182 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.772 -7.625 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.774 -8.828 5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.752 -9.197 7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.430 -9.477 7.906 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.436 -10.858 5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.710 -10.940 5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.985 -12.485 7.552 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.165 -11.482 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.150 -13.566 7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.869 -12.262 6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.726 -13.235 6.023 1.00 0.00 H new ATOM 550 N LYS A 34 -3.252 -9.537 3.977 1.00 0.00 N ATOM 551 CA LYS A 34 -2.324 -10.601 3.506 1.00 0.00 C ATOM 552 C LYS A 34 -1.089 -9.953 2.888 1.00 0.00 C ATOM 553 O LYS A 34 0.025 -10.377 3.122 1.00 0.00 O ATOM 554 CB LYS A 34 -3.023 -11.474 2.462 1.00 0.00 C ATOM 555 CG LYS A 34 -3.990 -12.431 3.161 1.00 0.00 C ATOM 556 CD LYS A 34 -3.417 -13.849 3.131 1.00 0.00 C ATOM 557 CE LYS A 34 -4.003 -14.615 1.944 1.00 0.00 C ATOM 558 NZ LYS A 34 -5.427 -14.954 2.227 1.00 0.00 N ATOM 0 H LYS A 34 -4.113 -9.441 3.439 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.028 -11.224 4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.564 -10.848 1.752 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.285 -12.038 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.150 -12.114 4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.961 -12.409 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.331 -13.811 3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.651 -14.366 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.934 -14.012 1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.430 -15.525 1.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.696 -15.801 1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.544 -15.139 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.035 -14.158 1.948 1.00 0.00 H new ATOM 572 N ILE A 35 -1.266 -8.924 2.106 1.00 0.00 N ATOM 573 CA ILE A 35 -0.084 -8.263 1.498 1.00 0.00 C ATOM 574 C ILE A 35 0.734 -7.612 2.607 1.00 0.00 C ATOM 575 O ILE A 35 1.928 -7.420 2.484 1.00 0.00 O ATOM 576 CB ILE A 35 -0.543 -7.223 0.474 1.00 0.00 C ATOM 577 CG1 ILE A 35 -1.176 -7.968 -0.714 1.00 0.00 C ATOM 578 CG2 ILE A 35 0.658 -6.387 0.004 1.00 0.00 C ATOM 579 CD1 ILE A 35 -0.968 -7.193 -2.019 1.00 0.00 C ATOM 0 H ILE A 35 -2.170 -8.517 1.865 1.00 0.00 H new ATOM 0 HA ILE A 35 0.535 -8.995 0.980 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.273 -6.547 0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.735 -8.961 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.242 -8.107 -0.535 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.324 -5.648 -0.725 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.104 -5.878 0.859 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.399 -7.041 -0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.424 -7.740 -2.844 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.431 -6.210 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.099 -7.077 -2.207 1.00 0.00 H new ATOM 591 N LEU A 36 0.112 -7.302 3.710 1.00 0.00 N ATOM 592 CA LEU A 36 0.879 -6.702 4.831 1.00 0.00 C ATOM 593 C LEU A 36 2.017 -7.657 5.171 1.00 0.00 C ATOM 594 O LEU A 36 3.085 -7.250 5.582 1.00 0.00 O ATOM 595 CB LEU A 36 -0.033 -6.518 6.048 1.00 0.00 C ATOM 596 CG LEU A 36 0.805 -6.118 7.265 1.00 0.00 C ATOM 597 CD1 LEU A 36 1.079 -4.613 7.229 1.00 0.00 C ATOM 598 CD2 LEU A 36 0.039 -6.466 8.543 1.00 0.00 C ATOM 0 H LEU A 36 -0.884 -7.437 3.881 1.00 0.00 H new ATOM 0 HA LEU A 36 1.271 -5.725 4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.781 -5.752 5.842 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.572 -7.443 6.254 1.00 0.00 H new ATOM 0 HG LEU A 36 1.752 -6.657 7.247 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.676 -4.331 8.096 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.623 -4.364 6.318 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.134 -4.071 7.247 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.633 -6.182 9.412 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.907 -5.926 8.558 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.155 -7.538 8.570 1.00 0.00 H new ATOM 610 N ASP A 37 1.800 -8.931 4.977 1.00 0.00 N ATOM 611 CA ASP A 37 2.874 -9.920 5.259 1.00 0.00 C ATOM 612 C ASP A 37 3.887 -9.865 4.115 1.00 0.00 C ATOM 613 O ASP A 37 5.069 -10.071 4.305 1.00 0.00 O ATOM 614 CB ASP A 37 2.271 -11.324 5.343 1.00 0.00 C ATOM 615 CG ASP A 37 1.830 -11.606 6.780 1.00 0.00 C ATOM 616 OD1 ASP A 37 0.742 -11.186 7.139 1.00 0.00 O ATOM 617 OD2 ASP A 37 2.587 -12.238 7.497 1.00 0.00 O ATOM 0 H ASP A 37 0.924 -9.327 4.635 1.00 0.00 H new ATOM 0 HA ASP A 37 3.361 -9.688 6.206 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.420 -11.406 4.667 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.004 -12.065 5.024 1.00 0.00 H new ATOM 622 N LEU A 38 3.426 -9.576 2.927 1.00 0.00 N ATOM 623 CA LEU A 38 4.348 -9.491 1.760 1.00 0.00 C ATOM 624 C LEU A 38 5.423 -8.444 2.047 1.00 0.00 C ATOM 625 O LEU A 38 6.571 -8.602 1.684 1.00 0.00 O ATOM 626 CB LEU A 38 3.562 -9.066 0.516 1.00 0.00 C ATOM 627 CG LEU A 38 2.666 -10.211 0.043 1.00 0.00 C ATOM 628 CD1 LEU A 38 1.604 -9.663 -0.911 1.00 0.00 C ATOM 629 CD2 LEU A 38 3.507 -11.249 -0.693 1.00 0.00 C ATOM 0 H LEU A 38 2.445 -9.394 2.715 1.00 0.00 H new ATOM 0 HA LEU A 38 4.808 -10.464 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.955 -8.189 0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.251 -8.781 -0.279 1.00 0.00 H new ATOM 0 HG LEU A 38 2.186 -10.673 0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.964 -10.478 -1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.000 -8.918 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.090 -9.202 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.866 -12.064 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.986 -10.784 -1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.271 -11.641 -0.021 1.00 0.00 H new ATOM 641 N MET A 39 5.056 -7.366 2.689 1.00 0.00 N ATOM 642 CA MET A 39 6.058 -6.305 2.990 1.00 0.00 C ATOM 643 C MET A 39 6.808 -6.652 4.276 1.00 0.00 C ATOM 644 O MET A 39 8.020 -6.588 4.335 1.00 0.00 O ATOM 645 CB MET A 39 5.338 -4.965 3.164 1.00 0.00 C ATOM 646 CG MET A 39 4.639 -4.586 1.857 1.00 0.00 C ATOM 647 SD MET A 39 5.594 -3.302 1.013 1.00 0.00 S ATOM 648 CE MET A 39 4.473 -1.924 1.357 1.00 0.00 C ATOM 0 H MET A 39 4.109 -7.176 3.016 1.00 0.00 H new ATOM 0 HA MET A 39 6.770 -6.235 2.168 1.00 0.00 H new ATOM 0 HB2 MET A 39 4.609 -5.034 3.971 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.052 -4.191 3.445 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.542 -5.463 1.216 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.630 -4.228 2.062 1.00 0.00 H new ATOM 0 HE1 MET A 39 4.856 -1.018 0.888 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.485 -2.150 0.956 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.402 -1.773 2.434 1.00 0.00 H new ATOM 658 N ASN A 40 6.100 -7.013 5.312 1.00 0.00 N ATOM 659 CA ASN A 40 6.777 -7.353 6.593 1.00 0.00 C ATOM 660 C ASN A 40 7.767 -6.243 6.936 1.00 0.00 C ATOM 661 O ASN A 40 8.740 -6.451 7.633 1.00 0.00 O ATOM 662 CB ASN A 40 7.525 -8.681 6.444 1.00 0.00 C ATOM 663 CG ASN A 40 7.845 -9.243 7.830 1.00 0.00 C ATOM 664 OD1 ASN A 40 8.831 -8.873 8.436 1.00 0.00 O ATOM 665 ND2 ASN A 40 7.048 -10.130 8.362 1.00 0.00 N ATOM 0 H ASN A 40 5.083 -7.087 5.325 1.00 0.00 H new ATOM 0 HA ASN A 40 6.037 -7.449 7.388 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.918 -9.392 5.883 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.445 -8.531 5.879 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.253 -10.512 9.285 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.220 -10.441 7.854 1.00 0.00 H new ATOM 672 N VAL A 41 7.523 -5.062 6.441 1.00 0.00 N ATOM 673 CA VAL A 41 8.443 -3.926 6.724 1.00 0.00 C ATOM 674 C VAL A 41 8.174 -3.378 8.127 1.00 0.00 C ATOM 675 O VAL A 41 7.116 -3.578 8.690 1.00 0.00 O ATOM 676 CB VAL A 41 8.209 -2.818 5.697 1.00 0.00 C ATOM 677 CG1 VAL A 41 9.332 -1.785 5.797 1.00 0.00 C ATOM 678 CG2 VAL A 41 8.192 -3.422 4.290 1.00 0.00 C ATOM 0 H VAL A 41 6.723 -4.834 5.851 1.00 0.00 H new ATOM 0 HA VAL A 41 9.474 -4.274 6.664 1.00 0.00 H new ATOM 0 HB VAL A 41 7.253 -2.334 5.895 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.166 -0.995 5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.343 -1.355 6.799 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.289 -2.268 5.599 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.025 -2.633 3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 41 9.148 -3.906 4.090 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.391 -4.158 4.220 1.00 0.00 H new ATOM 688 N ASP A 42 9.122 -2.681 8.691 1.00 0.00 N ATOM 689 CA ASP A 42 8.919 -2.114 10.053 1.00 0.00 C ATOM 690 C ASP A 42 8.223 -0.757 9.935 1.00 0.00 C ATOM 691 O ASP A 42 8.412 -0.034 8.978 1.00 0.00 O ATOM 692 CB ASP A 42 10.273 -1.934 10.742 1.00 0.00 C ATOM 693 CG ASP A 42 11.045 -0.801 10.063 1.00 0.00 C ATOM 694 OD1 ASP A 42 11.143 -0.823 8.847 1.00 0.00 O ATOM 695 OD2 ASP A 42 11.525 0.069 10.771 1.00 0.00 O ATOM 0 H ASP A 42 10.028 -2.480 8.267 1.00 0.00 H new ATOM 0 HA ASP A 42 8.303 -2.793 10.642 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.128 -1.707 11.798 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.845 -2.860 10.690 1.00 0.00 H new ATOM 700 N LYS A 43 7.413 -0.413 10.899 1.00 0.00 N ATOM 701 CA LYS A 43 6.695 0.894 10.848 1.00 0.00 C ATOM 702 C LYS A 43 5.494 0.784 9.904 1.00 0.00 C ATOM 703 O LYS A 43 4.693 1.692 9.799 1.00 0.00 O ATOM 704 CB LYS A 43 7.644 1.987 10.346 1.00 0.00 C ATOM 705 CG LYS A 43 7.388 3.281 11.122 1.00 0.00 C ATOM 706 CD LYS A 43 8.584 3.581 12.027 1.00 0.00 C ATOM 707 CE LYS A 43 9.813 3.887 11.167 1.00 0.00 C ATOM 708 NZ LYS A 43 9.996 5.363 11.065 1.00 0.00 N ATOM 0 H LYS A 43 7.217 -0.982 11.722 1.00 0.00 H new ATOM 0 HA LYS A 43 6.347 1.152 11.848 1.00 0.00 H new ATOM 0 HB2 LYS A 43 8.679 1.672 10.475 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.492 2.154 9.280 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.227 4.107 10.429 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.482 3.185 11.720 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.360 4.429 12.674 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.785 2.729 12.676 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.700 3.430 11.606 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.691 3.456 10.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.831 5.570 10.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.154 5.788 10.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.131 5.763 12.016 1.00 0.00 H new ATOM 722 N LEU A 44 5.356 -0.321 9.219 1.00 0.00 N ATOM 723 CA LEU A 44 4.201 -0.482 8.290 1.00 0.00 C ATOM 724 C LEU A 44 3.148 -1.382 8.938 1.00 0.00 C ATOM 725 O LEU A 44 3.288 -2.588 8.979 1.00 0.00 O ATOM 726 CB LEU A 44 4.680 -1.118 6.982 1.00 0.00 C ATOM 727 CG LEU A 44 5.133 -0.022 6.018 1.00 0.00 C ATOM 728 CD1 LEU A 44 5.972 -0.641 4.898 1.00 0.00 C ATOM 729 CD2 LEU A 44 3.906 0.663 5.414 1.00 0.00 C ATOM 0 H LEU A 44 5.992 -1.117 9.263 1.00 0.00 H new ATOM 0 HA LEU A 44 3.766 0.495 8.080 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.502 -1.806 7.179 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.876 -1.702 6.534 1.00 0.00 H new ATOM 0 HG LEU A 44 5.732 0.711 6.558 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.295 0.141 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 44 6.846 -1.131 5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.373 -1.374 4.358 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.228 1.445 4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.308 -0.071 4.874 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.307 1.104 6.210 1.00 0.00 H new ATOM 741 N THR A 45 2.091 -0.808 9.446 1.00 0.00 N ATOM 742 CA THR A 45 1.032 -1.634 10.090 1.00 0.00 C ATOM 743 C THR A 45 -0.028 -2.002 9.050 1.00 0.00 C ATOM 744 O THR A 45 -0.043 -1.482 7.954 1.00 0.00 O ATOM 745 CB THR A 45 0.380 -0.839 11.224 1.00 0.00 C ATOM 746 OG1 THR A 45 0.032 0.454 10.753 1.00 0.00 O ATOM 747 CG2 THR A 45 1.362 -0.714 12.391 1.00 0.00 C ATOM 0 H THR A 45 1.916 0.197 9.442 1.00 0.00 H new ATOM 0 HA THR A 45 1.477 -2.543 10.495 1.00 0.00 H new ATOM 0 HB THR A 45 -0.518 -1.356 11.563 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.387 0.964 11.477 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.897 -0.148 13.198 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.628 -1.708 12.751 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.261 -0.197 12.056 1.00 0.00 H new ATOM 755 N ARG A 46 -0.914 -2.899 9.388 1.00 0.00 N ATOM 756 CA ARG A 46 -1.973 -3.305 8.421 1.00 0.00 C ATOM 757 C ARG A 46 -2.963 -2.154 8.228 1.00 0.00 C ATOM 758 O ARG A 46 -3.706 -2.117 7.267 1.00 0.00 O ATOM 759 CB ARG A 46 -2.716 -4.526 8.967 1.00 0.00 C ATOM 760 CG ARG A 46 -3.438 -4.145 10.260 1.00 0.00 C ATOM 761 CD ARG A 46 -3.991 -5.405 10.927 1.00 0.00 C ATOM 762 NE ARG A 46 -5.144 -5.919 10.138 1.00 0.00 N ATOM 763 CZ ARG A 46 -5.479 -7.177 10.215 1.00 0.00 C ATOM 764 NH1 ARG A 46 -5.045 -7.909 11.204 1.00 0.00 N ATOM 765 NH2 ARG A 46 -6.250 -7.704 9.302 1.00 0.00 N ATOM 0 H ARG A 46 -0.950 -3.368 10.293 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.514 -3.551 7.464 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.433 -4.888 8.230 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.014 -5.338 9.155 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.751 -3.635 10.935 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.249 -3.449 10.045 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.213 -6.166 10.992 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.305 -5.182 11.947 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.672 -5.287 9.537 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.443 -7.497 11.917 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.307 -8.893 11.264 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.590 -7.132 8.529 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.512 -8.688 9.362 1.00 0.00 H new ATOM 779 N GLU A 47 -2.985 -1.217 9.136 1.00 0.00 N ATOM 780 CA GLU A 47 -3.933 -0.075 9.003 1.00 0.00 C ATOM 781 C GLU A 47 -3.410 0.912 7.957 1.00 0.00 C ATOM 782 O GLU A 47 -4.165 1.659 7.364 1.00 0.00 O ATOM 783 CB GLU A 47 -4.068 0.633 10.352 1.00 0.00 C ATOM 784 CG GLU A 47 -4.738 -0.308 11.355 1.00 0.00 C ATOM 785 CD GLU A 47 -6.247 -0.054 11.367 1.00 0.00 C ATOM 786 OE1 GLU A 47 -6.719 0.624 10.469 1.00 0.00 O ATOM 787 OE2 GLU A 47 -6.903 -0.540 12.272 1.00 0.00 O ATOM 0 H GLU A 47 -2.388 -1.193 9.963 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.907 -0.449 8.688 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.086 0.933 10.718 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.658 1.543 10.240 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.536 -1.345 11.087 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.324 -0.149 12.351 1.00 0.00 H new ATOM 794 N ASN A 48 -2.126 0.924 7.723 1.00 0.00 N ATOM 795 CA ASN A 48 -1.564 1.866 6.713 1.00 0.00 C ATOM 796 C ASN A 48 -1.768 1.293 5.310 1.00 0.00 C ATOM 797 O ASN A 48 -1.978 2.017 4.358 1.00 0.00 O ATOM 798 CB ASN A 48 -0.069 2.065 6.972 1.00 0.00 C ATOM 799 CG ASN A 48 0.129 3.247 7.923 1.00 0.00 C ATOM 800 OD1 ASN A 48 0.396 4.350 7.491 1.00 0.00 O ATOM 801 ND2 ASN A 48 0.011 3.061 9.210 1.00 0.00 N ATOM 0 H ASN A 48 -1.443 0.324 8.186 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.075 2.826 6.791 1.00 0.00 H new ATOM 0 HB2 ASN A 48 0.360 1.161 7.404 1.00 0.00 H new ATOM 0 HB3 ASN A 48 0.453 2.248 6.033 1.00 0.00 H new ATOM 0 HD21 ASN A 48 0.143 3.842 9.852 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -0.213 2.135 9.573 1.00 0.00 H new ATOM 808 N VAL A 49 -1.716 -0.004 5.174 1.00 0.00 N ATOM 809 CA VAL A 49 -1.915 -0.619 3.834 1.00 0.00 C ATOM 810 C VAL A 49 -3.413 -0.752 3.572 1.00 0.00 C ATOM 811 O VAL A 49 -3.868 -0.691 2.447 1.00 0.00 O ATOM 812 CB VAL A 49 -1.263 -2.002 3.797 1.00 0.00 C ATOM 813 CG1 VAL A 49 -1.129 -2.466 2.346 1.00 0.00 C ATOM 814 CG2 VAL A 49 0.124 -1.928 4.439 1.00 0.00 C ATOM 0 H VAL A 49 -1.544 -0.663 5.933 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.458 0.008 3.069 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.882 -2.710 4.348 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.664 -3.452 2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.117 -2.519 1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.510 -1.759 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.590 -2.913 4.413 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.743 -1.220 3.888 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.029 -1.599 5.474 1.00 0.00 H new ATOM 824 N ALA A 50 -4.184 -0.928 4.609 1.00 0.00 N ATOM 825 CA ALA A 50 -5.653 -1.058 4.428 1.00 0.00 C ATOM 826 C ALA A 50 -6.259 0.332 4.237 1.00 0.00 C ATOM 827 O ALA A 50 -7.325 0.486 3.675 1.00 0.00 O ATOM 828 CB ALA A 50 -6.264 -1.720 5.666 1.00 0.00 C ATOM 0 H ALA A 50 -3.858 -0.987 5.574 1.00 0.00 H new ATOM 0 HA ALA A 50 -5.863 -1.672 3.552 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.342 -1.815 5.533 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.826 -2.709 5.803 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.059 -1.108 6.544 1.00 0.00 H new ATOM 834 N SER A 51 -5.584 1.349 4.699 1.00 0.00 N ATOM 835 CA SER A 51 -6.114 2.731 4.542 1.00 0.00 C ATOM 836 C SER A 51 -5.817 3.228 3.126 1.00 0.00 C ATOM 837 O SER A 51 -6.648 3.843 2.487 1.00 0.00 O ATOM 838 CB SER A 51 -5.443 3.656 5.557 1.00 0.00 C ATOM 839 OG SER A 51 -6.199 3.659 6.761 1.00 0.00 O ATOM 0 H SER A 51 -4.687 1.281 5.179 1.00 0.00 H new ATOM 0 HA SER A 51 -7.191 2.729 4.712 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.425 3.321 5.754 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.374 4.667 5.155 1.00 0.00 H new ATOM 0 HG SER A 51 -5.815 3.012 7.390 1.00 0.00 H new ATOM 845 N HIS A 52 -4.639 2.965 2.629 1.00 0.00 N ATOM 846 CA HIS A 52 -4.294 3.422 1.254 1.00 0.00 C ATOM 847 C HIS A 52 -5.101 2.617 0.233 1.00 0.00 C ATOM 848 O HIS A 52 -5.435 3.102 -0.830 1.00 0.00 O ATOM 849 CB HIS A 52 -2.801 3.209 1.000 1.00 0.00 C ATOM 850 CG HIS A 52 -2.457 3.690 -0.383 1.00 0.00 C ATOM 851 ND1 HIS A 52 -2.099 4.924 -0.863 1.00 0.00 N flip ATOM 852 CD2 HIS A 52 -2.463 2.844 -1.482 1.00 0.00 C flip ATOM 853 CE1 HIS A 52 -1.886 4.851 -2.237 1.00 0.00 C flip ATOM 854 NE2 HIS A 52 -2.118 3.575 -2.558 1.00 0.00 N flip ATOM 0 H HIS A 52 -3.902 2.454 3.115 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.531 4.481 1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.214 3.750 1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -2.550 2.153 1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.701 1.791 -1.475 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.596 5.653 -2.900 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.043 3.200 -3.504 1.00 0.00 H new ATOM 862 N LEU A 53 -5.417 1.391 0.547 1.00 0.00 N ATOM 863 CA LEU A 53 -6.200 0.557 -0.405 1.00 0.00 C ATOM 864 C LEU A 53 -7.674 0.963 -0.343 1.00 0.00 C ATOM 865 O LEU A 53 -8.373 0.953 -1.336 1.00 0.00 O ATOM 866 CB LEU A 53 -6.060 -0.918 -0.021 1.00 0.00 C ATOM 867 CG LEU A 53 -6.921 -1.772 -0.952 1.00 0.00 C ATOM 868 CD1 LEU A 53 -6.139 -2.086 -2.228 1.00 0.00 C ATOM 869 CD2 LEU A 53 -7.290 -3.078 -0.246 1.00 0.00 C ATOM 0 H LEU A 53 -5.166 0.931 1.422 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.824 0.707 -1.417 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.016 -1.225 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -6.368 -1.066 1.014 1.00 0.00 H new ATOM 0 HG LEU A 53 -7.829 -1.227 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -6.754 -2.695 -2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -5.875 -1.156 -2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -5.230 -2.632 -1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -7.904 -3.689 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -6.381 -3.622 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -7.848 -2.855 0.663 1.00 0.00 H new