USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 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 128:sc= -2.1 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.62! C(o=-17!,f=-19!) USER MOD Set 1.3: A 34 CYS SG : rot 170:sc= -4.4 USER MOD Set 1.4: A 37 CYS SG : rot -38:sc= -3.88! USER MOD Single : A 17 ASN : amide:sc= -0.143 K(o=-0.14,f=-1!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.613 -11.726 -2.959 1.00 0.00 N ATOM 199 CA CYS A 15 -5.019 -12.575 -3.982 1.00 0.00 C ATOM 200 C CYS A 15 -6.102 -13.259 -4.812 1.00 0.00 C ATOM 201 O CYS A 15 -7.096 -13.741 -4.267 1.00 0.00 O ATOM 202 CB CYS A 15 -4.123 -13.627 -3.330 1.00 0.00 C ATOM 203 SG CYS A 15 -3.264 -14.703 -4.499 1.00 0.00 S ATOM 0 HA CYS A 15 -4.419 -11.950 -4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.383 -13.122 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.730 -14.243 -2.666 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.992 -14.709 -4.229 1.00 0.00 H new ATOM 209 N PRO A 16 -5.930 -13.316 -6.143 1.00 0.00 N ATOM 210 CA PRO A 16 -6.906 -13.950 -7.035 1.00 0.00 C ATOM 211 C PRO A 16 -7.054 -15.446 -6.768 1.00 0.00 C ATOM 212 O PRO A 16 -8.076 -16.044 -7.099 1.00 0.00 O ATOM 213 CB PRO A 16 -6.330 -13.710 -8.435 1.00 0.00 C ATOM 214 CG PRO A 16 -4.877 -13.471 -8.211 1.00 0.00 C ATOM 215 CD PRO A 16 -4.781 -12.770 -6.889 1.00 0.00 C ATOM 0 HA PRO A 16 -7.905 -13.537 -6.897 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.494 -14.571 -9.083 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.803 -12.854 -8.916 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.323 -14.410 -8.198 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.453 -12.862 -9.009 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.837 -12.981 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.848 -11.688 -7.000 1.00 0.00 H new ATOM 223 N ASN A 17 -6.027 -16.047 -6.175 1.00 0.00 N ATOM 224 CA ASN A 17 -6.049 -17.474 -5.873 1.00 0.00 C ATOM 225 C ASN A 17 -5.959 -17.730 -4.368 1.00 0.00 C ATOM 226 O ASN A 17 -6.103 -18.867 -3.919 1.00 0.00 O ATOM 227 CB ASN A 17 -4.893 -18.178 -6.590 1.00 0.00 C ATOM 228 CG ASN A 17 -5.345 -18.889 -7.851 1.00 0.00 C ATOM 229 OD1 ASN A 17 -6.449 -19.431 -7.910 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.492 -18.890 -8.869 1.00 0.00 N ATOM 0 H ASN A 17 -5.171 -15.569 -5.895 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.998 -17.876 -6.227 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.126 -17.446 -6.843 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.434 -18.899 -5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.742 -19.352 -9.743 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.587 -18.428 -8.777 1.00 0.00 H new ATOM 237 N HIS A 18 -5.727 -16.674 -3.590 1.00 0.00 N ATOM 238 CA HIS A 18 -5.628 -16.806 -2.139 1.00 0.00 C ATOM 239 C HIS A 18 -6.510 -15.780 -1.434 1.00 0.00 C ATOM 240 O HIS A 18 -6.034 -14.723 -1.017 1.00 0.00 O ATOM 241 CB HIS A 18 -4.181 -16.643 -1.672 1.00 0.00 C ATOM 242 CG HIS A 18 -3.258 -17.737 -2.112 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.067 -17.492 -2.760 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.330 -19.080 -1.958 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.444 -18.634 -2.980 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.188 -19.615 -2.505 1.00 0.00 N ATOM 0 H HIS A 18 -5.605 -15.723 -3.938 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.974 -17.806 -1.879 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.798 -15.692 -2.042 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.168 -16.590 -0.583 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.721 -16.571 -3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.135 -19.629 -1.492 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.487 -18.747 -3.467 1.00 0.00 H new ATOM 255 N PRO A 19 -7.811 -16.077 -1.277 1.00 0.00 N ATOM 256 CA PRO A 19 -8.746 -15.170 -0.608 1.00 0.00 C ATOM 257 C PRO A 19 -8.335 -14.897 0.832 1.00 0.00 C ATOM 258 O PRO A 19 -8.497 -13.784 1.335 1.00 0.00 O ATOM 259 CB PRO A 19 -10.085 -15.918 -0.653 1.00 0.00 C ATOM 260 CG PRO A 19 -9.732 -17.342 -0.917 1.00 0.00 C ATOM 261 CD PRO A 19 -8.467 -17.315 -1.727 1.00 0.00 C ATOM 0 HA PRO A 19 -8.784 -14.194 -1.092 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.625 -15.815 0.288 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.731 -15.521 -1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.586 -17.887 0.016 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.531 -17.847 -1.459 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.848 -18.192 -1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.673 -17.296 -2.797 1.00 0.00 H new ATOM 269 N ASP A 20 -7.799 -15.919 1.490 1.00 0.00 N ATOM 270 CA ASP A 20 -7.361 -15.795 2.873 1.00 0.00 C ATOM 271 C ASP A 20 -6.054 -15.011 2.966 1.00 0.00 C ATOM 272 O ASP A 20 -5.836 -14.263 3.920 1.00 0.00 O ATOM 273 CB ASP A 20 -7.189 -17.179 3.503 1.00 0.00 C ATOM 274 CG ASP A 20 -8.441 -17.649 4.215 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.209 -16.788 4.695 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.654 -18.877 4.294 1.00 0.00 O ATOM 0 H ASP A 20 -7.658 -16.845 1.085 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.128 -15.248 3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.924 -17.898 2.728 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.360 -17.153 4.210 1.00 0.00 H new ATOM 281 N ALA A 21 -5.187 -15.184 1.972 1.00 0.00 N ATOM 282 CA ALA A 21 -3.905 -14.488 1.952 1.00 0.00 C ATOM 283 C ALA A 21 -4.081 -13.033 1.536 1.00 0.00 C ATOM 284 O ALA A 21 -3.965 -12.691 0.358 1.00 0.00 O ATOM 285 CB ALA A 21 -2.931 -15.186 1.025 1.00 0.00 C ATOM 0 H ALA A 21 -5.348 -15.798 1.173 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.497 -14.508 2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.982 -14.651 1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.771 -16.208 1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.339 -15.202 0.014 1.00 0.00 H new ATOM 291 N ILE A 22 -4.390 -12.203 2.521 1.00 0.00 N ATOM 292 CA ILE A 22 -4.618 -10.780 2.297 1.00 0.00 C ATOM 293 C ILE A 22 -3.330 -10.035 1.938 1.00 0.00 C ATOM 294 O ILE A 22 -2.786 -9.301 2.762 1.00 0.00 O ATOM 295 CB ILE A 22 -5.261 -10.107 3.525 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.348 -11.001 4.129 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.840 -8.758 3.135 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.377 -11.472 3.123 1.00 0.00 C ATOM 0 H ILE A 22 -4.490 -12.493 3.494 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.303 -10.718 1.452 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.490 -9.955 4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.877 -11.870 4.588 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.854 -10.455 4.925 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.292 -8.290 4.009 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.045 -8.118 2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.598 -8.897 2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.114 -12.100 3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.875 -10.609 2.681 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.883 -12.046 2.339 1.00 0.00 H new ATOM 310 N LEU A 23 -2.858 -10.237 0.696 1.00 0.00 N ATOM 311 CA LEU A 23 -1.634 -9.585 0.198 1.00 0.00 C ATOM 312 C LEU A 23 -1.199 -8.463 1.130 1.00 0.00 C ATOM 313 O LEU A 23 -1.904 -7.476 1.301 1.00 0.00 O ATOM 314 CB LEU A 23 -1.847 -9.021 -1.211 1.00 0.00 C ATOM 315 CG LEU A 23 -1.461 -9.956 -2.358 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.673 -10.751 -2.811 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.867 -9.164 -3.516 1.00 0.00 C ATOM 0 H LEU A 23 -3.308 -10.849 0.016 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.852 -10.343 0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.898 -8.753 -1.321 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.271 -8.100 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.702 -10.654 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.389 -11.414 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.052 -11.343 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.450 -10.067 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.598 -9.846 -4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.601 -8.444 -3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.023 -8.635 -3.176 1.00 0.00 H new ATOM 329 N VAL A 24 -0.059 -8.630 1.761 1.00 0.00 N ATOM 330 CA VAL A 24 0.418 -7.635 2.695 1.00 0.00 C ATOM 331 C VAL A 24 1.147 -6.503 1.995 1.00 0.00 C ATOM 332 O VAL A 24 1.616 -6.644 0.868 1.00 0.00 O ATOM 333 CB VAL A 24 1.301 -8.272 3.769 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.518 -7.314 4.932 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.658 -9.568 4.236 1.00 0.00 C ATOM 0 H VAL A 24 0.552 -9.439 1.646 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.457 -7.204 3.182 1.00 0.00 H new ATOM 0 HB VAL A 24 2.282 -8.493 3.347 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.149 -7.790 5.683 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.004 -6.408 4.571 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.556 -7.057 5.376 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.282 -10.028 5.002 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.328 -9.357 4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.558 -10.250 3.391 1.00 0.00 H new ATOM 345 N GLU A 25 1.198 -5.372 2.673 1.00 0.00 N ATOM 346 CA GLU A 25 1.813 -4.186 2.155 1.00 0.00 C ATOM 347 C GLU A 25 3.313 -4.303 2.188 1.00 0.00 C ATOM 348 O GLU A 25 3.910 -4.747 3.168 1.00 0.00 O ATOM 349 CB GLU A 25 1.358 -2.957 2.945 1.00 0.00 C ATOM 350 CG GLU A 25 0.487 -2.005 2.141 1.00 0.00 C ATOM 351 CD GLU A 25 1.284 -1.199 1.133 1.00 0.00 C ATOM 352 OE1 GLU A 25 2.047 -1.808 0.355 1.00 0.00 O ATOM 353 OE2 GLU A 25 1.143 0.042 1.122 1.00 0.00 O ATOM 0 H GLU A 25 0.806 -5.260 3.608 1.00 0.00 H new ATOM 0 HA GLU A 25 1.501 -4.068 1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.806 -3.285 3.826 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.236 -2.419 3.302 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.282 -2.574 1.619 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.026 -1.325 2.821 1.00 0.00 H new ATOM 446 N MET A 32 2.650 -5.188 -2.834 1.00 0.00 N ATOM 447 CA MET A 32 1.748 -6.035 -2.066 1.00 0.00 C ATOM 448 C MET A 32 2.056 -7.508 -2.300 1.00 0.00 C ATOM 449 O MET A 32 1.907 -8.015 -3.408 1.00 0.00 O ATOM 450 CB MET A 32 0.320 -5.731 -2.473 1.00 0.00 C ATOM 451 CG MET A 32 -0.201 -4.416 -1.916 1.00 0.00 C ATOM 452 SD MET A 32 -0.977 -3.383 -3.174 1.00 0.00 S ATOM 453 CE MET A 32 -0.720 -1.752 -2.478 1.00 0.00 C ATOM 0 HA MET A 32 1.883 -5.828 -1.004 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.258 -5.706 -3.561 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.326 -6.541 -2.135 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.923 -4.622 -1.126 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.623 -3.868 -1.460 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.146 -1.001 -3.143 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.205 -1.691 -1.504 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.348 -1.570 -2.363 1.00 0.00 H new ATOM 463 N ILE A 33 2.509 -8.182 -1.256 1.00 0.00 N ATOM 464 CA ILE A 33 2.872 -9.584 -1.348 1.00 0.00 C ATOM 465 C ILE A 33 1.835 -10.489 -0.731 1.00 0.00 C ATOM 466 O ILE A 33 1.407 -10.283 0.401 1.00 0.00 O ATOM 467 CB ILE A 33 4.210 -9.844 -0.644 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.674 -11.268 -0.917 1.00 0.00 C ATOM 469 CG2 ILE A 33 4.089 -9.592 0.852 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.295 -11.449 -2.275 1.00 0.00 C ATOM 0 H ILE A 33 2.634 -7.776 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 33 2.947 -9.809 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 33 4.954 -9.153 -1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.397 -11.558 -0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.823 -11.943 -0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.049 -9.782 1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.796 -8.556 1.024 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.335 -10.257 1.273 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.602 -12.488 -2.399 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.568 -11.191 -3.045 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.166 -10.800 -2.366 1.00 0.00 H new ATOM 482 N CYS A 34 1.484 -11.529 -1.463 1.00 0.00 N ATOM 483 CA CYS A 34 0.557 -12.506 -0.959 1.00 0.00 C ATOM 484 C CYS A 34 1.363 -13.582 -0.269 1.00 0.00 C ATOM 485 O CYS A 34 1.861 -14.482 -0.927 1.00 0.00 O ATOM 486 CB CYS A 34 -0.259 -13.118 -2.090 1.00 0.00 C ATOM 487 SG CYS A 34 -1.367 -14.441 -1.567 1.00 0.00 S ATOM 0 H CYS A 34 1.829 -11.713 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.141 -12.034 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.847 -12.333 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.423 -13.507 -2.846 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.168 -14.748 -2.544 1.00 0.00 H new ATOM 493 N PRO A 35 1.519 -13.507 1.062 1.00 0.00 N ATOM 494 CA PRO A 35 2.303 -14.477 1.832 1.00 0.00 C ATOM 495 C PRO A 35 2.041 -15.929 1.445 1.00 0.00 C ATOM 496 O PRO A 35 2.776 -16.822 1.860 1.00 0.00 O ATOM 497 CB PRO A 35 1.872 -14.218 3.288 1.00 0.00 C ATOM 498 CG PRO A 35 0.737 -13.249 3.205 1.00 0.00 C ATOM 499 CD PRO A 35 0.954 -12.480 1.938 1.00 0.00 C ATOM 0 HA PRO A 35 3.370 -14.345 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.563 -15.143 3.776 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.695 -13.808 3.873 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.221 -13.768 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.725 -12.585 4.069 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.024 -12.071 1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.636 -11.642 2.079 1.00 0.00 H new ATOM 507 N GLU A 36 1.010 -16.166 0.651 1.00 0.00 N ATOM 508 CA GLU A 36 0.682 -17.512 0.230 1.00 0.00 C ATOM 509 C GLU A 36 1.442 -17.862 -1.039 1.00 0.00 C ATOM 510 O GLU A 36 2.333 -18.702 -1.020 1.00 0.00 O ATOM 511 CB GLU A 36 -0.824 -17.651 0.020 1.00 0.00 C ATOM 512 CG GLU A 36 -1.546 -18.270 1.206 1.00 0.00 C ATOM 513 CD GLU A 36 -0.962 -19.608 1.613 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.014 -19.620 2.427 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.452 -20.646 1.117 1.00 0.00 O ATOM 0 H GLU A 36 0.389 -15.443 0.287 1.00 0.00 H new ATOM 0 HA GLU A 36 0.980 -18.210 1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.248 -16.667 -0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.005 -18.262 -0.865 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.499 -17.585 2.053 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.600 -18.398 0.958 1.00 0.00 H new ATOM 522 N CYS A 37 1.166 -17.159 -2.124 1.00 0.00 N ATOM 523 CA CYS A 37 1.902 -17.380 -3.363 1.00 0.00 C ATOM 524 C CYS A 37 3.085 -16.434 -3.375 1.00 0.00 C ATOM 525 O CYS A 37 4.080 -16.654 -4.059 1.00 0.00 O ATOM 526 CB CYS A 37 1.028 -17.120 -4.594 1.00 0.00 C ATOM 527 SG CYS A 37 0.107 -15.567 -4.534 1.00 0.00 S ATOM 0 H CYS A 37 0.447 -16.438 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 37 2.226 -18.420 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.661 -17.120 -5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.323 -17.944 -4.705 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.304 -15.353 -3.319 1.00 0.00 H new ATOM 533 N GLY A 38 2.928 -15.368 -2.603 1.00 0.00 N ATOM 534 CA GLY A 38 3.926 -14.343 -2.485 1.00 0.00 C ATOM 535 C GLY A 38 4.010 -13.512 -3.740 1.00 0.00 C ATOM 536 O GLY A 38 5.087 -13.244 -4.273 1.00 0.00 O ATOM 0 H GLY A 38 2.094 -15.199 -2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.692 -13.701 -1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.895 -14.798 -2.282 1.00 0.00 H new ATOM 540 N LEU A 39 2.843 -13.121 -4.203 1.00 0.00 N ATOM 541 CA LEU A 39 2.714 -12.316 -5.405 1.00 0.00 C ATOM 542 C LEU A 39 2.837 -10.846 -5.049 1.00 0.00 C ATOM 543 O LEU A 39 2.330 -10.416 -4.017 1.00 0.00 O ATOM 544 CB LEU A 39 1.376 -12.591 -6.095 1.00 0.00 C ATOM 545 CG LEU A 39 0.196 -11.773 -5.573 1.00 0.00 C ATOM 546 CD1 LEU A 39 -0.111 -10.632 -6.518 1.00 0.00 C ATOM 547 CD2 LEU A 39 -1.029 -12.647 -5.373 1.00 0.00 C ATOM 0 H LEU A 39 1.954 -13.351 -3.759 1.00 0.00 H new ATOM 0 HA LEU A 39 3.512 -12.582 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.489 -12.397 -7.162 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.140 -13.650 -5.987 1.00 0.00 H new ATOM 0 HG LEU A 39 0.472 -11.358 -4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.954 -10.058 -6.133 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.762 -9.984 -6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.362 -11.031 -7.501 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.853 -12.039 -5.001 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.312 -13.100 -6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.802 -13.431 -4.651 1.00 0.00 H new ATOM 559 N VAL A 40 3.539 -10.099 -5.890 1.00 0.00 N ATOM 560 CA VAL A 40 3.766 -8.690 -5.656 1.00 0.00 C ATOM 561 C VAL A 40 2.966 -7.829 -6.622 1.00 0.00 C ATOM 562 O VAL A 40 3.148 -7.907 -7.834 1.00 0.00 O ATOM 563 CB VAL A 40 5.261 -8.349 -5.797 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.533 -6.931 -5.334 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.112 -9.344 -5.020 1.00 0.00 C ATOM 0 H VAL A 40 3.962 -10.455 -6.747 1.00 0.00 H new ATOM 0 HA VAL A 40 3.436 -8.476 -4.639 1.00 0.00 H new ATOM 0 HB VAL A 40 5.531 -8.419 -6.851 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.595 -6.710 -5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.954 -6.233 -5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.246 -6.829 -4.288 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.165 -9.087 -5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.840 -9.310 -3.965 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.941 -10.349 -5.406 1.00 0.00 H new ATOM 575 N VAL A 41 2.091 -6.995 -6.079 1.00 0.00 N ATOM 576 CA VAL A 41 1.285 -6.108 -6.904 1.00 0.00 C ATOM 577 C VAL A 41 1.562 -4.652 -6.553 1.00 0.00 C ATOM 578 O VAL A 41 1.578 -4.283 -5.379 1.00 0.00 O ATOM 579 CB VAL A 41 -0.233 -6.346 -6.763 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.943 -6.026 -8.068 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.535 -7.764 -6.349 1.00 0.00 C ATOM 0 H VAL A 41 1.922 -6.914 -5.076 1.00 0.00 H new ATOM 0 HA VAL A 41 1.572 -6.330 -7.932 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.599 -5.680 -5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.013 -6.199 -7.952 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.770 -4.982 -8.330 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.556 -6.667 -8.860 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.613 -7.895 -6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.147 -8.453 -7.099 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.063 -7.971 -5.388 1.00 0.00 H new