USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 15 CYS SG : rot -139:sc= -2.06 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.89! C(o=-16!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 169:sc= -1.95 USER MOD Set 1.4: A 37 CYS SG : rot -36:sc= -4.9! USER MOD Single : A 17 ASN : amide:sc= -0.186 K(o=-0.19,f=-0.87) USER MOD Single : A 32 MET CE :methyl -115:sc= -0.127 (180deg=-3.68!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.836 -11.786 -2.809 1.00 0.00 N ATOM 199 CA CYS A 15 -5.184 -12.546 -3.870 1.00 0.00 C ATOM 200 C CYS A 15 -6.222 -13.251 -4.740 1.00 0.00 C ATOM 201 O CYS A 15 -7.174 -13.838 -4.227 1.00 0.00 O ATOM 202 CB CYS A 15 -4.227 -13.574 -3.267 1.00 0.00 C ATOM 203 SG CYS A 15 -3.213 -14.451 -4.480 1.00 0.00 S ATOM 0 HA CYS A 15 -4.619 -11.853 -4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.570 -13.069 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.806 -14.303 -2.700 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.134 -15.707 -4.153 1.00 0.00 H new ATOM 209 N PRO A 16 -6.054 -13.208 -6.074 1.00 0.00 N ATOM 210 CA PRO A 16 -6.988 -13.853 -7.002 1.00 0.00 C ATOM 211 C PRO A 16 -7.035 -15.366 -6.818 1.00 0.00 C ATOM 212 O PRO A 16 -8.007 -16.018 -7.202 1.00 0.00 O ATOM 213 CB PRO A 16 -6.430 -13.500 -8.386 1.00 0.00 C ATOM 214 CG PRO A 16 -5.001 -13.155 -8.148 1.00 0.00 C ATOM 215 CD PRO A 16 -4.951 -12.537 -6.781 1.00 0.00 C ATOM 0 HA PRO A 16 -8.012 -13.513 -6.845 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.524 -14.339 -9.075 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.970 -12.663 -8.828 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.371 -14.043 -8.199 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.635 -12.461 -8.905 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.992 -12.713 -6.293 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.095 -11.457 -6.821 1.00 0.00 H new ATOM 223 N ASN A 17 -5.981 -15.924 -6.227 1.00 0.00 N ATOM 224 CA ASN A 17 -5.907 -17.361 -5.994 1.00 0.00 C ATOM 225 C ASN A 17 -5.860 -17.681 -4.499 1.00 0.00 C ATOM 226 O ASN A 17 -5.984 -18.840 -4.103 1.00 0.00 O ATOM 227 CB ASN A 17 -4.677 -17.946 -6.693 1.00 0.00 C ATOM 228 CG ASN A 17 -5.041 -18.770 -7.911 1.00 0.00 C ATOM 229 OD1 ASN A 17 -6.052 -19.473 -7.920 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.217 -18.687 -8.950 1.00 0.00 N ATOM 0 H ASN A 17 -5.168 -15.402 -5.901 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.807 -17.814 -6.409 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.013 -17.135 -6.992 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.124 -18.568 -5.989 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.411 -19.219 -9.799 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.390 -18.092 -8.899 1.00 0.00 H new ATOM 237 N HIS A 18 -5.695 -16.653 -3.670 1.00 0.00 N ATOM 238 CA HIS A 18 -5.648 -16.845 -2.225 1.00 0.00 C ATOM 239 C HIS A 18 -6.571 -15.859 -1.515 1.00 0.00 C ATOM 240 O HIS A 18 -6.144 -14.780 -1.105 1.00 0.00 O ATOM 241 CB HIS A 18 -4.223 -16.687 -1.699 1.00 0.00 C ATOM 242 CG HIS A 18 -3.277 -17.761 -2.139 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.076 -17.489 -2.754 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.336 -19.107 -2.014 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.432 -18.616 -2.983 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.175 -19.616 -2.546 1.00 0.00 N ATOM 0 H HIS A 18 -5.592 -15.684 -3.973 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.989 -17.859 -2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.834 -15.722 -2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.251 -16.669 -0.610 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.736 -16.558 -2.996 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.144 -19.675 -1.578 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.462 -18.706 -3.449 1.00 0.00 H new ATOM 255 N PRO A 19 -7.855 -16.218 -1.353 1.00 0.00 N ATOM 256 CA PRO A 19 -8.831 -15.356 -0.683 1.00 0.00 C ATOM 257 C PRO A 19 -8.430 -15.054 0.756 1.00 0.00 C ATOM 258 O PRO A 19 -8.688 -13.965 1.269 1.00 0.00 O ATOM 259 CB PRO A 19 -10.131 -16.169 -0.722 1.00 0.00 C ATOM 260 CG PRO A 19 -9.710 -17.575 -0.985 1.00 0.00 C ATOM 261 CD PRO A 19 -8.451 -17.487 -1.797 1.00 0.00 C ATOM 0 HA PRO A 19 -8.918 -14.385 -1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.672 -16.091 0.221 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.798 -15.806 -1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.535 -18.111 -0.052 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.485 -18.119 -1.525 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.789 -18.332 -1.607 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.661 -17.481 -2.867 1.00 0.00 H new ATOM 269 N ASP A 20 -7.797 -16.028 1.402 1.00 0.00 N ATOM 270 CA ASP A 20 -7.358 -15.871 2.783 1.00 0.00 C ATOM 271 C ASP A 20 -6.036 -15.110 2.860 1.00 0.00 C ATOM 272 O ASP A 20 -5.742 -14.461 3.865 1.00 0.00 O ATOM 273 CB ASP A 20 -7.214 -17.240 3.452 1.00 0.00 C ATOM 274 CG ASP A 20 -8.384 -17.567 4.359 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.541 -17.419 3.913 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.144 -17.970 5.516 1.00 0.00 O ATOM 0 H ASP A 20 -7.577 -16.935 0.990 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.115 -15.292 3.312 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.127 -18.009 2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.291 -17.263 4.032 1.00 0.00 H new ATOM 281 N ALA A 21 -5.238 -15.193 1.798 1.00 0.00 N ATOM 282 CA ALA A 21 -3.949 -14.510 1.759 1.00 0.00 C ATOM 283 C ALA A 21 -4.112 -13.042 1.384 1.00 0.00 C ATOM 284 O ALA A 21 -4.069 -12.675 0.209 1.00 0.00 O ATOM 285 CB ALA A 21 -3.013 -15.202 0.791 1.00 0.00 C ATOM 0 H ALA A 21 -5.461 -15.725 0.956 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.516 -14.554 2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.056 -14.680 0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.858 -16.233 1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.450 -15.192 -0.208 1.00 0.00 H new ATOM 291 N ILE A 22 -4.336 -12.231 2.406 1.00 0.00 N ATOM 292 CA ILE A 22 -4.547 -10.800 2.229 1.00 0.00 C ATOM 293 C ILE A 22 -3.262 -10.049 1.869 1.00 0.00 C ATOM 294 O ILE A 22 -2.711 -9.325 2.698 1.00 0.00 O ATOM 295 CB ILE A 22 -5.164 -10.162 3.486 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.329 -11.008 4.004 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.628 -8.750 3.173 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.006 -10.423 5.226 1.00 0.00 C ATOM 0 H ILE A 22 -4.377 -12.542 3.377 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.240 -10.709 1.393 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.405 -10.119 4.267 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.067 -11.121 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.964 -12.006 4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.064 -8.304 4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.778 -8.152 2.846 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.376 -8.780 2.381 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.822 -11.075 5.537 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.282 -10.335 6.036 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.402 -9.436 4.985 1.00 0.00 H new ATOM 310 N LEU A 23 -2.803 -10.229 0.617 1.00 0.00 N ATOM 311 CA LEU A 23 -1.587 -9.563 0.117 1.00 0.00 C ATOM 312 C LEU A 23 -1.187 -8.422 1.039 1.00 0.00 C ATOM 313 O LEU A 23 -1.881 -7.415 1.136 1.00 0.00 O ATOM 314 CB LEU A 23 -1.799 -9.017 -1.301 1.00 0.00 C ATOM 315 CG LEU A 23 -1.406 -9.957 -2.441 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.608 -10.781 -2.877 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.836 -9.161 -3.612 1.00 0.00 C ATOM 0 H LEU A 23 -3.258 -10.832 -0.068 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.791 -10.307 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.851 -8.757 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.229 -8.094 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.633 -10.639 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.317 -11.447 -3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.969 -11.372 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.400 -10.116 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.561 -9.843 -4.416 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.586 -8.458 -3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.047 -8.612 -3.284 1.00 0.00 H new ATOM 329 N VAL A 24 -0.093 -8.598 1.745 1.00 0.00 N ATOM 330 CA VAL A 24 0.356 -7.593 2.687 1.00 0.00 C ATOM 331 C VAL A 24 1.065 -6.441 1.993 1.00 0.00 C ATOM 332 O VAL A 24 1.480 -6.550 0.843 1.00 0.00 O ATOM 333 CB VAL A 24 1.247 -8.222 3.762 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.401 -7.291 4.956 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.646 -9.557 4.178 1.00 0.00 C ATOM 0 H VAL A 24 0.502 -9.424 1.687 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.528 -7.178 3.171 1.00 0.00 H new ATOM 0 HB VAL A 24 2.245 -8.388 3.356 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.038 -7.762 5.705 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.854 -6.354 4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.421 -7.089 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.272 -10.015 4.944 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.356 -9.397 4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.591 -10.217 3.312 1.00 0.00 H new ATOM 345 N GLU A 25 1.163 -5.332 2.705 1.00 0.00 N ATOM 346 CA GLU A 25 1.768 -4.138 2.192 1.00 0.00 C ATOM 347 C GLU A 25 3.267 -4.217 2.288 1.00 0.00 C ATOM 348 O GLU A 25 3.835 -4.577 3.320 1.00 0.00 O ATOM 349 CB GLU A 25 1.255 -2.912 2.947 1.00 0.00 C ATOM 350 CG GLU A 25 -0.204 -2.593 2.670 1.00 0.00 C ATOM 351 CD GLU A 25 -0.422 -2.012 1.286 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.464 -2.185 0.424 1.00 0.00 O ATOM 353 OE2 GLU A 25 -1.479 -1.385 1.066 1.00 0.00 O ATOM 0 H GLU A 25 0.819 -5.245 3.661 1.00 0.00 H new ATOM 0 HA GLU A 25 1.494 -4.042 1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.386 -3.074 4.017 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.864 -2.049 2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.797 -3.501 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.566 -1.887 3.417 1.00 0.00 H new ATOM 446 N MET A 32 2.675 -5.081 -2.763 1.00 0.00 N ATOM 447 CA MET A 32 1.819 -6.017 -2.047 1.00 0.00 C ATOM 448 C MET A 32 2.220 -7.474 -2.255 1.00 0.00 C ATOM 449 O MET A 32 2.306 -7.962 -3.377 1.00 0.00 O ATOM 450 CB MET A 32 0.391 -5.806 -2.494 1.00 0.00 C ATOM 451 CG MET A 32 -0.258 -4.580 -1.870 1.00 0.00 C ATOM 452 SD MET A 32 -1.233 -3.630 -3.049 1.00 0.00 S ATOM 453 CE MET A 32 0.040 -2.621 -3.806 1.00 0.00 C ATOM 0 HA MET A 32 1.928 -5.817 -0.981 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.368 -5.709 -3.579 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.196 -6.689 -2.240 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.898 -4.894 -1.045 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.516 -3.940 -1.447 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.139 -1.572 -3.569 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.016 -2.918 -3.423 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.018 -2.758 -4.887 1.00 0.00 H new ATOM 463 N ILE A 33 2.508 -8.147 -1.159 1.00 0.00 N ATOM 464 CA ILE A 33 2.943 -9.532 -1.193 1.00 0.00 C ATOM 465 C ILE A 33 1.886 -10.474 -0.626 1.00 0.00 C ATOM 466 O ILE A 33 1.433 -10.304 0.505 1.00 0.00 O ATOM 467 CB ILE A 33 4.255 -9.634 -0.380 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.203 -10.699 -0.934 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.966 -9.868 1.091 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.938 -12.092 -0.414 1.00 0.00 C ATOM 0 H ILE A 33 2.448 -7.752 -0.221 1.00 0.00 H new ATOM 0 HA ILE A 33 3.105 -9.836 -2.227 1.00 0.00 H new ATOM 0 HB ILE A 33 4.766 -8.677 -0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.126 -10.708 -2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.228 -10.420 -0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.905 -9.936 1.640 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.376 -9.039 1.482 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.409 -10.797 1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.653 -12.787 -0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.044 -12.102 0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.926 -12.394 -0.682 1.00 0.00 H new ATOM 482 N CYS A 34 1.515 -11.487 -1.404 1.00 0.00 N ATOM 483 CA CYS A 34 0.545 -12.468 -0.950 1.00 0.00 C ATOM 484 C CYS A 34 1.277 -13.543 -0.168 1.00 0.00 C ATOM 485 O CYS A 34 1.835 -14.449 -0.762 1.00 0.00 O ATOM 486 CB CYS A 34 -0.173 -13.099 -2.139 1.00 0.00 C ATOM 487 SG CYS A 34 -1.345 -14.393 -1.694 1.00 0.00 S ATOM 0 H CYS A 34 1.871 -11.646 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.198 -11.980 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.702 -12.318 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.571 -13.516 -2.818 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.060 -14.707 -2.733 1.00 0.00 H new ATOM 493 N PRO A 35 1.285 -13.463 1.174 1.00 0.00 N ATOM 494 CA PRO A 35 1.977 -14.430 2.036 1.00 0.00 C ATOM 495 C PRO A 35 1.819 -15.881 1.594 1.00 0.00 C ATOM 496 O PRO A 35 2.568 -16.751 2.038 1.00 0.00 O ATOM 497 CB PRO A 35 1.331 -14.216 3.416 1.00 0.00 C ATOM 498 CG PRO A 35 0.249 -13.204 3.211 1.00 0.00 C ATOM 499 CD PRO A 35 0.621 -12.438 1.977 1.00 0.00 C ATOM 0 HA PRO A 35 3.054 -14.263 2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.924 -15.149 3.805 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.065 -13.862 4.140 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.720 -13.689 3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.169 -12.540 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.253 -12.027 1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.283 -11.601 2.200 1.00 0.00 H new ATOM 507 N GLU A 36 0.842 -16.149 0.745 1.00 0.00 N ATOM 508 CA GLU A 36 0.593 -17.500 0.285 1.00 0.00 C ATOM 509 C GLU A 36 1.409 -17.815 -0.960 1.00 0.00 C ATOM 510 O GLU A 36 2.320 -18.634 -0.921 1.00 0.00 O ATOM 511 CB GLU A 36 -0.897 -17.683 0.013 1.00 0.00 C ATOM 512 CG GLU A 36 -1.655 -18.306 1.173 1.00 0.00 C ATOM 513 CD GLU A 36 -1.146 -19.689 1.527 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.581 -20.359 0.638 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.312 -20.102 2.694 1.00 0.00 O ATOM 0 H GLU A 36 0.209 -15.447 0.361 1.00 0.00 H new ATOM 0 HA GLU A 36 0.901 -18.196 1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.337 -16.713 -0.219 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.022 -18.309 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.572 -17.658 2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.713 -18.366 0.920 1.00 0.00 H new ATOM 522 N CYS A 37 1.133 -17.114 -2.047 1.00 0.00 N ATOM 523 CA CYS A 37 1.902 -17.307 -3.272 1.00 0.00 C ATOM 524 C CYS A 37 3.063 -16.341 -3.248 1.00 0.00 C ATOM 525 O CYS A 37 4.053 -16.500 -3.957 1.00 0.00 O ATOM 526 CB CYS A 37 1.051 -17.064 -4.524 1.00 0.00 C ATOM 527 SG CYS A 37 0.081 -15.541 -4.483 1.00 0.00 S ATOM 0 H CYS A 37 0.393 -16.415 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 37 2.250 -18.339 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.706 -17.040 -5.395 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.374 -17.908 -4.658 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.336 -15.325 -3.271 1.00 0.00 H new ATOM 533 N GLY A 38 2.898 -15.329 -2.412 1.00 0.00 N ATOM 534 CA GLY A 38 3.879 -14.300 -2.246 1.00 0.00 C ATOM 535 C GLY A 38 4.033 -13.474 -3.492 1.00 0.00 C ATOM 536 O GLY A 38 5.119 -12.985 -3.807 1.00 0.00 O ATOM 0 H GLY A 38 2.069 -15.209 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.593 -13.655 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.838 -14.749 -1.986 1.00 0.00 H new ATOM 540 N LEU A 39 2.922 -13.306 -4.190 1.00 0.00 N ATOM 541 CA LEU A 39 2.891 -12.520 -5.402 1.00 0.00 C ATOM 542 C LEU A 39 3.078 -11.056 -5.052 1.00 0.00 C ATOM 543 O LEU A 39 2.615 -10.604 -4.006 1.00 0.00 O ATOM 544 CB LEU A 39 1.558 -12.726 -6.114 1.00 0.00 C ATOM 545 CG LEU A 39 0.433 -11.817 -5.623 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.273 -10.651 -6.566 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.869 -12.577 -5.481 1.00 0.00 C ATOM 0 H LEU A 39 2.022 -13.711 -3.930 1.00 0.00 H new ATOM 0 HA LEU A 39 3.695 -12.836 -6.067 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.701 -12.562 -7.182 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.250 -13.764 -5.990 1.00 0.00 H new ATOM 0 HG LEU A 39 0.699 -11.442 -4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.530 -10.005 -6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.203 -10.085 -6.605 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.030 -11.020 -7.563 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.649 -11.901 -5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.156 -12.991 -6.448 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.741 -13.387 -4.763 1.00 0.00 H new ATOM 559 N VAL A 40 3.792 -10.339 -5.900 1.00 0.00 N ATOM 560 CA VAL A 40 4.084 -8.946 -5.660 1.00 0.00 C ATOM 561 C VAL A 40 3.328 -8.042 -6.624 1.00 0.00 C ATOM 562 O VAL A 40 3.584 -8.051 -7.828 1.00 0.00 O ATOM 563 CB VAL A 40 5.598 -8.716 -5.798 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.966 -7.264 -5.572 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.349 -9.624 -4.837 1.00 0.00 C ATOM 0 H VAL A 40 4.182 -10.707 -6.768 1.00 0.00 H new ATOM 0 HA VAL A 40 3.759 -8.694 -4.650 1.00 0.00 H new ATOM 0 HB VAL A 40 5.888 -8.964 -6.819 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.044 -7.141 -5.678 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.456 -6.641 -6.306 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.663 -6.964 -4.569 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.421 -9.456 -4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.044 -9.403 -3.814 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.121 -10.665 -5.067 1.00 0.00 H new ATOM 575 N VAL A 41 2.414 -7.243 -6.083 1.00 0.00 N ATOM 576 CA VAL A 41 1.642 -6.311 -6.891 1.00 0.00 C ATOM 577 C VAL A 41 1.851 -4.881 -6.402 1.00 0.00 C ATOM 578 O VAL A 41 1.777 -4.614 -5.205 1.00 0.00 O ATOM 579 CB VAL A 41 0.126 -6.598 -6.845 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.659 -5.504 -7.555 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.196 -7.948 -7.451 1.00 0.00 C ATOM 0 H VAL A 41 2.191 -7.224 -5.088 1.00 0.00 H new ATOM 0 HA VAL A 41 1.997 -6.436 -7.914 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.171 -6.613 -5.796 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.724 -5.731 -7.508 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.470 -4.547 -7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.346 -5.450 -8.598 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.271 -8.121 -7.404 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.129 -7.967 -8.491 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.322 -8.729 -6.895 1.00 0.00 H new