USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 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 150:sc= -2.18 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -4.02! C(o=-12!,f=-15!) USER MOD Set 1.3: A 34 CYS SG : rot -127:sc= -0.235 USER MOD Set 1.4: A 37 CYS SG : rot -87:sc= -5.46! USER MOD Single : A 17 ASN : amide:sc= -0.205 X(o=-0.21,f=-0.037) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.764 -11.753 -3.119 1.00 0.00 N ATOM 199 CA CYS A 15 -5.152 -12.524 -4.199 1.00 0.00 C ATOM 200 C CYS A 15 -6.199 -13.341 -4.957 1.00 0.00 C ATOM 201 O CYS A 15 -7.079 -13.951 -4.349 1.00 0.00 O ATOM 202 CB CYS A 15 -4.087 -13.455 -3.623 1.00 0.00 C ATOM 203 SG CYS A 15 -3.235 -14.472 -4.849 1.00 0.00 S ATOM 0 HA CYS A 15 -4.693 -11.827 -4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.348 -12.856 -3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.555 -14.110 -2.888 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.024 -14.716 -4.444 1.00 0.00 H new ATOM 209 N PRO A 16 -6.113 -13.370 -6.300 1.00 0.00 N ATOM 210 CA PRO A 16 -7.055 -14.126 -7.133 1.00 0.00 C ATOM 211 C PRO A 16 -6.971 -15.625 -6.867 1.00 0.00 C ATOM 212 O PRO A 16 -7.959 -16.349 -6.995 1.00 0.00 O ATOM 213 CB PRO A 16 -6.606 -13.810 -8.564 1.00 0.00 C ATOM 214 CG PRO A 16 -5.184 -13.387 -8.432 1.00 0.00 C ATOM 215 CD PRO A 16 -5.093 -12.681 -7.110 1.00 0.00 C ATOM 0 HA PRO A 16 -8.091 -13.852 -6.933 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.701 -14.683 -9.210 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.214 -13.020 -9.004 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.515 -14.247 -8.464 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.894 -12.727 -9.250 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.099 -12.771 -6.671 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.304 -11.616 -7.205 1.00 0.00 H new ATOM 223 N ASN A 17 -5.780 -16.082 -6.496 1.00 0.00 N ATOM 224 CA ASN A 17 -5.556 -17.490 -6.204 1.00 0.00 C ATOM 225 C ASN A 17 -5.648 -17.756 -4.705 1.00 0.00 C ATOM 226 O ASN A 17 -5.757 -18.903 -4.274 1.00 0.00 O ATOM 227 CB ASN A 17 -4.191 -17.935 -6.733 1.00 0.00 C ATOM 228 CG ASN A 17 -4.249 -18.392 -8.178 1.00 0.00 C ATOM 229 OD1 ASN A 17 -3.515 -17.890 -9.029 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.125 -19.348 -8.461 1.00 0.00 N ATOM 0 H ASN A 17 -4.953 -15.494 -6.391 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.334 -18.066 -6.705 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.484 -17.110 -6.644 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.812 -18.748 -6.113 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.210 -19.696 -9.416 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.713 -19.735 -7.723 1.00 0.00 H new ATOM 237 N HIS A 18 -5.606 -16.687 -3.913 1.00 0.00 N ATOM 238 CA HIS A 18 -5.688 -16.811 -2.466 1.00 0.00 C ATOM 239 C HIS A 18 -6.727 -15.854 -1.893 1.00 0.00 C ATOM 240 O HIS A 18 -6.398 -14.739 -1.489 1.00 0.00 O ATOM 241 CB HIS A 18 -4.331 -16.524 -1.832 1.00 0.00 C ATOM 242 CG HIS A 18 -3.291 -17.544 -2.149 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.099 -17.232 -2.761 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.258 -18.872 -1.912 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.370 -18.327 -2.888 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.052 -19.338 -2.381 1.00 0.00 N ATOM 0 H HIS A 18 -5.516 -15.729 -4.251 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.988 -17.833 -2.236 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.983 -15.547 -2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.451 -16.465 -0.750 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.033 -19.459 -1.442 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.386 -18.385 -3.330 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.736 -20.307 -2.343 1.00 0.00 H new ATOM 255 N PRO A 19 -7.998 -16.277 -1.843 1.00 0.00 N ATOM 256 CA PRO A 19 -9.076 -15.446 -1.306 1.00 0.00 C ATOM 257 C PRO A 19 -8.877 -15.143 0.175 1.00 0.00 C ATOM 258 O PRO A 19 -9.000 -13.998 0.606 1.00 0.00 O ATOM 259 CB PRO A 19 -10.334 -16.299 -1.517 1.00 0.00 C ATOM 260 CG PRO A 19 -9.835 -17.697 -1.648 1.00 0.00 C ATOM 261 CD PRO A 19 -8.484 -17.594 -2.294 1.00 0.00 C ATOM 0 HA PRO A 19 -9.126 -14.474 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -11.022 -16.203 -0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.876 -15.988 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.766 -18.180 -0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.513 -18.298 -2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.822 -18.399 -1.975 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.551 -17.649 -3.381 1.00 0.00 H new ATOM 269 N ASP A 20 -8.580 -16.183 0.952 1.00 0.00 N ATOM 270 CA ASP A 20 -8.378 -16.033 2.388 1.00 0.00 C ATOM 271 C ASP A 20 -7.020 -15.411 2.719 1.00 0.00 C ATOM 272 O ASP A 20 -6.771 -15.039 3.865 1.00 0.00 O ATOM 273 CB ASP A 20 -8.506 -17.391 3.079 1.00 0.00 C ATOM 274 CG ASP A 20 -9.950 -17.771 3.341 1.00 0.00 C ATOM 275 OD1 ASP A 20 -10.826 -17.346 2.559 1.00 0.00 O ATOM 276 OD2 ASP A 20 -10.205 -18.491 4.328 1.00 0.00 O ATOM 0 H ASP A 20 -8.474 -17.138 0.609 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.149 -15.356 2.755 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.038 -18.156 2.460 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.962 -17.368 4.023 1.00 0.00 H new ATOM 281 N ALA A 21 -6.142 -15.287 1.724 1.00 0.00 N ATOM 282 CA ALA A 21 -4.827 -14.694 1.956 1.00 0.00 C ATOM 283 C ALA A 21 -4.767 -13.264 1.429 1.00 0.00 C ATOM 284 O ALA A 21 -4.702 -13.026 0.223 1.00 0.00 O ATOM 285 CB ALA A 21 -3.736 -15.553 1.343 1.00 0.00 C ATOM 0 H ALA A 21 -6.314 -15.584 0.764 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.659 -14.653 3.032 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.765 -15.094 1.527 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.759 -16.546 1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.900 -15.637 0.269 1.00 0.00 H new ATOM 291 N ILE A 22 -4.788 -12.322 2.362 1.00 0.00 N ATOM 292 CA ILE A 22 -4.733 -10.905 2.028 1.00 0.00 C ATOM 293 C ILE A 22 -3.294 -10.465 1.802 1.00 0.00 C ATOM 294 O ILE A 22 -2.437 -10.663 2.663 1.00 0.00 O ATOM 295 CB ILE A 22 -5.358 -10.036 3.137 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.689 -10.637 3.597 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.558 -8.612 2.643 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.350 -9.858 4.713 1.00 0.00 C ATOM 0 H ILE A 22 -4.843 -12.515 3.362 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.308 -10.768 1.112 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.677 -10.013 3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.369 -10.686 2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.520 -11.661 3.930 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.000 -8.010 3.437 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.595 -8.187 2.359 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.222 -8.617 1.779 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.288 -10.341 4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.688 -9.830 5.579 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.551 -8.841 4.377 1.00 0.00 H new ATOM 310 N LEU A 23 -3.026 -9.856 0.645 1.00 0.00 N ATOM 311 CA LEU A 23 -1.686 -9.387 0.340 1.00 0.00 C ATOM 312 C LEU A 23 -1.292 -8.303 1.326 1.00 0.00 C ATOM 313 O LEU A 23 -2.043 -7.371 1.579 1.00 0.00 O ATOM 314 CB LEU A 23 -1.612 -8.839 -1.088 1.00 0.00 C ATOM 315 CG LEU A 23 -1.175 -9.839 -2.161 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.376 -10.614 -2.678 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.465 -9.117 -3.299 1.00 0.00 C ATOM 0 H LEU A 23 -3.716 -9.680 -0.085 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.997 -10.227 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.593 -8.449 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.920 -7.997 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.475 -10.548 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.051 -11.322 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.841 -11.156 -1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.098 -9.921 -3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.160 -9.841 -4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.142 -8.389 -3.746 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.415 -8.604 -2.911 1.00 0.00 H new ATOM 329 N VAL A 24 -0.125 -8.425 1.901 1.00 0.00 N ATOM 330 CA VAL A 24 0.313 -7.444 2.861 1.00 0.00 C ATOM 331 C VAL A 24 1.030 -6.303 2.175 1.00 0.00 C ATOM 332 O VAL A 24 1.519 -6.438 1.057 1.00 0.00 O ATOM 333 CB VAL A 24 1.190 -8.085 3.935 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.415 -7.126 5.095 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.531 -9.371 4.401 1.00 0.00 C ATOM 0 H VAL A 24 0.533 -9.184 1.725 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.568 -7.034 3.355 1.00 0.00 H new ATOM 0 HB VAL A 24 2.170 -8.316 3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.042 -7.605 5.847 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.909 -6.225 4.731 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.456 -6.860 5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.148 -9.839 5.168 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.453 -9.147 4.813 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.424 -10.052 3.557 1.00 0.00 H new ATOM 345 N GLU A 25 1.063 -5.174 2.849 1.00 0.00 N ATOM 346 CA GLU A 25 1.684 -3.993 2.323 1.00 0.00 C ATOM 347 C GLU A 25 3.180 -4.117 2.424 1.00 0.00 C ATOM 348 O GLU A 25 3.748 -4.104 3.515 1.00 0.00 O ATOM 349 CB GLU A 25 1.199 -2.749 3.069 1.00 0.00 C ATOM 350 CG GLU A 25 -0.276 -2.447 2.859 1.00 0.00 C ATOM 351 CD GLU A 25 -0.529 -1.587 1.638 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.153 -1.796 0.612 1.00 0.00 O ATOM 353 OE2 GLU A 25 -1.409 -0.703 1.706 1.00 0.00 O ATOM 0 H GLU A 25 0.658 -5.056 3.778 1.00 0.00 H new ATOM 0 HA GLU A 25 1.406 -3.888 1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.386 -2.879 4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.786 -1.890 2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.824 -3.384 2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.668 -1.942 3.742 1.00 0.00 H new ATOM 446 N MET A 32 2.655 -5.217 -2.643 1.00 0.00 N ATOM 447 CA MET A 32 1.847 -6.004 -1.727 1.00 0.00 C ATOM 448 C MET A 32 2.176 -7.488 -1.864 1.00 0.00 C ATOM 449 O MET A 32 2.091 -8.055 -2.943 1.00 0.00 O ATOM 450 CB MET A 32 0.391 -5.757 -2.049 1.00 0.00 C ATOM 451 CG MET A 32 -0.112 -4.397 -1.593 1.00 0.00 C ATOM 452 SD MET A 32 -1.426 -3.754 -2.647 1.00 0.00 S ATOM 453 CE MET A 32 -2.854 -4.000 -1.593 1.00 0.00 C ATOM 0 HA MET A 32 2.058 -5.710 -0.699 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.246 -5.846 -3.126 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.213 -6.534 -1.580 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.478 -4.474 -0.569 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.719 -3.691 -1.583 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.750 -3.650 -2.106 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.958 -5.060 -1.363 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.724 -3.440 -0.667 1.00 0.00 H new ATOM 463 N ILE A 33 2.612 -8.091 -0.784 1.00 0.00 N ATOM 464 CA ILE A 33 3.038 -9.478 -0.780 1.00 0.00 C ATOM 465 C ILE A 33 1.962 -10.432 -0.243 1.00 0.00 C ATOM 466 O ILE A 33 1.499 -10.282 0.883 1.00 0.00 O ATOM 467 CB ILE A 33 4.307 -9.529 0.104 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.238 -10.679 -0.247 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.934 -9.576 1.570 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.608 -12.026 -0.068 1.00 0.00 C ATOM 0 H ILE A 33 2.683 -7.634 0.125 1.00 0.00 H new ATOM 0 HA ILE A 33 3.232 -9.813 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 33 4.860 -8.612 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.563 -10.572 -1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.131 -10.617 0.375 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.840 -9.611 2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.360 -8.686 1.828 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.333 -10.464 1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.326 -12.802 -0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.308 -12.152 0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.731 -12.106 -0.710 1.00 0.00 H new ATOM 482 N CYS A 34 1.595 -11.447 -1.032 1.00 0.00 N ATOM 483 CA CYS A 34 0.617 -12.427 -0.571 1.00 0.00 C ATOM 484 C CYS A 34 1.360 -13.526 0.179 1.00 0.00 C ATOM 485 O CYS A 34 1.968 -14.385 -0.443 1.00 0.00 O ATOM 486 CB CYS A 34 -0.152 -13.038 -1.739 1.00 0.00 C ATOM 487 SG CYS A 34 -1.450 -14.196 -1.243 1.00 0.00 S ATOM 0 H CYS A 34 1.954 -11.607 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.104 -11.931 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.600 -12.235 -2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.551 -13.555 -2.392 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.292 -15.321 -1.875 1.00 0.00 H new ATOM 493 N PRO A 35 1.311 -13.525 1.522 1.00 0.00 N ATOM 494 CA PRO A 35 2.012 -14.510 2.355 1.00 0.00 C ATOM 495 C PRO A 35 1.949 -15.935 1.818 1.00 0.00 C ATOM 496 O PRO A 35 2.750 -16.787 2.200 1.00 0.00 O ATOM 497 CB PRO A 35 1.304 -14.413 3.716 1.00 0.00 C ATOM 498 CG PRO A 35 0.210 -13.405 3.552 1.00 0.00 C ATOM 499 CD PRO A 35 0.551 -12.582 2.342 1.00 0.00 C ATOM 0 HA PRO A 35 3.079 -14.291 2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.899 -15.381 4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.001 -14.106 4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.753 -13.898 3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.130 -12.775 4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.342 -12.226 1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.141 -11.703 2.602 1.00 0.00 H new ATOM 507 N GLU A 36 0.974 -16.196 0.977 1.00 0.00 N ATOM 508 CA GLU A 36 0.766 -17.525 0.432 1.00 0.00 C ATOM 509 C GLU A 36 1.620 -17.772 -0.799 1.00 0.00 C ATOM 510 O GLU A 36 2.548 -18.578 -0.769 1.00 0.00 O ATOM 511 CB GLU A 36 -0.708 -17.695 0.095 1.00 0.00 C ATOM 512 CG GLU A 36 -1.575 -17.956 1.312 1.00 0.00 C ATOM 513 CD GLU A 36 -1.666 -19.424 1.657 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.611 -20.044 1.908 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.796 -19.953 1.677 1.00 0.00 O ATOM 0 H GLU A 36 0.304 -15.499 0.651 1.00 0.00 H new ATOM 0 HA GLU A 36 1.066 -18.257 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.064 -16.797 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.820 -18.522 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.171 -17.411 2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.577 -17.567 1.130 1.00 0.00 H new ATOM 522 N CYS A 37 1.338 -17.046 -1.864 1.00 0.00 N ATOM 523 CA CYS A 37 2.123 -17.178 -3.086 1.00 0.00 C ATOM 524 C CYS A 37 3.263 -16.198 -3.007 1.00 0.00 C ATOM 525 O CYS A 37 4.261 -16.312 -3.710 1.00 0.00 O ATOM 526 CB CYS A 37 1.288 -16.909 -4.343 1.00 0.00 C ATOM 527 SG CYS A 37 0.206 -15.467 -4.226 1.00 0.00 S ATOM 0 H CYS A 37 0.581 -16.365 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 37 2.487 -18.202 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.961 -16.775 -5.190 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.680 -17.788 -4.555 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.925 -15.815 -3.687 1.00 0.00 H new ATOM 533 N GLY A 38 3.074 -15.231 -2.126 1.00 0.00 N ATOM 534 CA GLY A 38 4.035 -14.198 -1.901 1.00 0.00 C ATOM 535 C GLY A 38 4.176 -13.286 -3.093 1.00 0.00 C ATOM 536 O GLY A 38 5.244 -12.736 -3.364 1.00 0.00 O ATOM 0 H GLY A 38 2.237 -15.152 -1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.740 -13.613 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.002 -14.646 -1.672 1.00 0.00 H new ATOM 540 N LEU A 39 3.070 -13.145 -3.806 1.00 0.00 N ATOM 541 CA LEU A 39 2.999 -12.318 -4.997 1.00 0.00 C ATOM 542 C LEU A 39 3.063 -10.838 -4.636 1.00 0.00 C ATOM 543 O LEU A 39 2.637 -10.440 -3.553 1.00 0.00 O ATOM 544 CB LEU A 39 1.697 -12.609 -5.730 1.00 0.00 C ATOM 545 CG LEU A 39 0.519 -11.753 -5.270 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.303 -10.621 -6.241 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.742 -12.576 -5.118 1.00 0.00 C ATOM 0 H LEU A 39 2.190 -13.605 -3.572 1.00 0.00 H new ATOM 0 HA LEU A 39 3.850 -12.551 -5.637 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.851 -12.453 -6.798 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.443 -13.660 -5.595 1.00 0.00 H new ATOM 0 HG LEU A 39 0.757 -11.343 -4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.538 -10.013 -5.909 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.201 -10.005 -6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.090 -11.026 -7.230 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.559 -11.933 -4.789 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.999 -13.028 -6.076 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.578 -13.360 -4.379 1.00 0.00 H new ATOM 559 N VAL A 40 3.616 -10.038 -5.541 1.00 0.00 N ATOM 560 CA VAL A 40 3.760 -8.617 -5.314 1.00 0.00 C ATOM 561 C VAL A 40 2.892 -7.808 -6.258 1.00 0.00 C ATOM 562 O VAL A 40 2.972 -7.963 -7.477 1.00 0.00 O ATOM 563 CB VAL A 40 5.226 -8.184 -5.485 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.411 -6.733 -5.081 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.141 -9.092 -4.681 1.00 0.00 C ATOM 0 H VAL A 40 3.972 -10.358 -6.442 1.00 0.00 H new ATOM 0 HA VAL A 40 3.437 -8.425 -4.291 1.00 0.00 H new ATOM 0 HB VAL A 40 5.492 -8.273 -6.538 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.456 -6.450 -5.210 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.783 -6.098 -5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.128 -6.607 -4.036 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.175 -8.774 -4.811 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.874 -9.035 -3.626 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.031 -10.119 -5.028 1.00 0.00 H new ATOM 575 N VAL A 41 2.081 -6.922 -5.693 1.00 0.00 N ATOM 576 CA VAL A 41 1.226 -6.066 -6.499 1.00 0.00 C ATOM 577 C VAL A 41 1.271 -4.635 -5.984 1.00 0.00 C ATOM 578 O VAL A 41 1.057 -4.388 -4.797 1.00 0.00 O ATOM 579 CB VAL A 41 -0.253 -6.508 -6.497 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.108 -5.533 -7.295 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.408 -7.913 -7.039 1.00 0.00 C ATOM 0 H VAL A 41 1.999 -6.779 -4.686 1.00 0.00 H new ATOM 0 HA VAL A 41 1.613 -6.140 -7.515 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.597 -6.506 -5.463 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.147 -5.864 -7.280 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.037 -4.540 -6.852 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.753 -5.497 -8.325 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.461 -8.195 -7.024 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.036 -7.951 -8.063 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.162 -8.607 -6.420 1.00 0.00 H new