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 145:sc= -1.67 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -3.82! C(o=-12!,f=-16!) USER MOD Set 1.3: A 34 CYS SG : rot -126:sc= -1.2 USER MOD Set 1.4: A 37 CYS SG : rot -82:sc= -5.57! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 32 MET CE :methyl -165:sc= -0.0121 (180deg=-0.294) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.590 -11.741 -3.105 1.00 0.00 N ATOM 199 CA CYS A 15 -5.034 -12.567 -4.172 1.00 0.00 C ATOM 200 C CYS A 15 -6.129 -13.373 -4.870 1.00 0.00 C ATOM 201 O CYS A 15 -6.973 -13.982 -4.211 1.00 0.00 O ATOM 202 CB CYS A 15 -3.980 -13.516 -3.604 1.00 0.00 C ATOM 203 SG CYS A 15 -3.127 -14.508 -4.851 1.00 0.00 S ATOM 0 HA CYS A 15 -4.572 -11.906 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.242 -12.933 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.458 -14.185 -2.888 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.887 -14.677 -4.498 1.00 0.00 H new ATOM 209 N PRO A 16 -6.126 -13.402 -6.214 1.00 0.00 N ATOM 210 CA PRO A 16 -7.119 -14.156 -6.984 1.00 0.00 C ATOM 211 C PRO A 16 -6.983 -15.653 -6.743 1.00 0.00 C ATOM 212 O PRO A 16 -7.957 -16.402 -6.825 1.00 0.00 O ATOM 213 CB PRO A 16 -6.787 -13.809 -8.439 1.00 0.00 C ATOM 214 CG PRO A 16 -5.357 -13.396 -8.414 1.00 0.00 C ATOM 215 CD PRO A 16 -5.150 -12.723 -7.087 1.00 0.00 C ATOM 0 HA PRO A 16 -8.143 -13.904 -6.707 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.940 -14.666 -9.095 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.424 -13.006 -8.810 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.699 -14.258 -8.522 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.131 -12.717 -9.236 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.129 -12.849 -6.726 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.338 -11.651 -7.145 1.00 0.00 H new ATOM 223 N ASN A 17 -5.763 -16.074 -6.429 1.00 0.00 N ATOM 224 CA ASN A 17 -5.481 -17.472 -6.159 1.00 0.00 C ATOM 225 C ASN A 17 -5.636 -17.766 -4.671 1.00 0.00 C ATOM 226 O ASN A 17 -5.816 -18.915 -4.268 1.00 0.00 O ATOM 227 CB ASN A 17 -4.067 -17.834 -6.625 1.00 0.00 C ATOM 228 CG ASN A 17 -4.073 -18.709 -7.862 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.586 -19.830 -7.842 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.503 -18.203 -8.948 1.00 0.00 N ATOM 0 H ASN A 17 -4.952 -15.460 -6.356 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.196 -18.081 -6.713 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.511 -16.920 -6.832 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.543 -18.350 -5.821 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.477 -18.746 -9.811 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.090 -17.271 -8.920 1.00 0.00 H new ATOM 237 N HIS A 18 -5.569 -16.714 -3.856 1.00 0.00 N ATOM 238 CA HIS A 18 -5.705 -16.859 -2.414 1.00 0.00 C ATOM 239 C HIS A 18 -6.712 -15.868 -1.851 1.00 0.00 C ATOM 240 O HIS A 18 -6.340 -14.788 -1.386 1.00 0.00 O ATOM 241 CB HIS A 18 -4.363 -16.645 -1.725 1.00 0.00 C ATOM 242 CG HIS A 18 -3.309 -17.608 -2.144 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.146 -17.226 -2.771 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.233 -18.944 -1.984 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.391 -18.290 -2.980 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.030 -19.350 -2.513 1.00 0.00 N ATOM 0 H HIS A 18 -5.422 -15.756 -4.172 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.060 -17.872 -2.223 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.018 -15.632 -1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.503 -16.721 -0.647 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.978 -19.578 -1.526 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.419 -18.294 -3.451 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.687 -20.310 -2.541 1.00 0.00 H new ATOM 255 N PRO A 19 -8.006 -16.221 -1.859 1.00 0.00 N ATOM 256 CA PRO A 19 -9.046 -15.353 -1.320 1.00 0.00 C ATOM 257 C PRO A 19 -8.817 -15.082 0.161 1.00 0.00 C ATOM 258 O PRO A 19 -9.008 -13.964 0.638 1.00 0.00 O ATOM 259 CB PRO A 19 -10.341 -16.146 -1.536 1.00 0.00 C ATOM 260 CG PRO A 19 -9.904 -17.560 -1.723 1.00 0.00 C ATOM 261 CD PRO A 19 -8.549 -17.493 -2.366 1.00 0.00 C ATOM 0 HA PRO A 19 -9.066 -14.376 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -11.010 -16.050 -0.680 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.885 -15.783 -2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.857 -18.083 -0.768 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.608 -18.106 -2.352 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.925 -18.340 -2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.617 -17.498 -3.454 1.00 0.00 H new ATOM 269 N ASP A 20 -8.409 -16.124 0.886 1.00 0.00 N ATOM 270 CA ASP A 20 -8.156 -16.012 2.316 1.00 0.00 C ATOM 271 C ASP A 20 -6.809 -15.346 2.609 1.00 0.00 C ATOM 272 O ASP A 20 -6.563 -14.918 3.738 1.00 0.00 O ATOM 273 CB ASP A 20 -8.205 -17.394 2.970 1.00 0.00 C ATOM 274 CG ASP A 20 -9.576 -18.031 2.874 1.00 0.00 C ATOM 275 OD1 ASP A 20 -10.059 -18.233 1.739 1.00 0.00 O ATOM 276 OD2 ASP A 20 -10.170 -18.327 3.932 1.00 0.00 O ATOM 0 H ASP A 20 -8.247 -17.055 0.502 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.938 -15.380 2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.471 -18.044 2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.921 -17.307 4.019 1.00 0.00 H new ATOM 281 N ALA A 21 -5.946 -15.226 1.600 1.00 0.00 N ATOM 282 CA ALA A 21 -4.658 -14.573 1.811 1.00 0.00 C ATOM 283 C ALA A 21 -4.704 -13.127 1.366 1.00 0.00 C ATOM 284 O ALA A 21 -5.207 -12.797 0.291 1.00 0.00 O ATOM 285 CB ALA A 21 -3.525 -15.301 1.104 1.00 0.00 C ATOM 0 H ALA A 21 -6.110 -15.564 0.652 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.459 -14.608 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.586 -14.779 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.455 -16.320 1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.721 -15.326 0.032 1.00 0.00 H new ATOM 291 N ILE A 22 -4.181 -12.280 2.215 1.00 0.00 N ATOM 292 CA ILE A 22 -4.156 -10.870 1.940 1.00 0.00 C ATOM 293 C ILE A 22 -2.741 -10.407 1.621 1.00 0.00 C ATOM 294 O ILE A 22 -1.823 -10.594 2.419 1.00 0.00 O ATOM 295 CB ILE A 22 -4.721 -10.061 3.118 1.00 0.00 C ATOM 296 CG1 ILE A 22 -5.433 -10.965 4.131 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.675 -9.012 2.595 1.00 0.00 C ATOM 298 CD1 ILE A 22 -4.506 -11.562 5.167 1.00 0.00 C ATOM 0 H ILE A 22 -3.765 -12.546 3.107 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.789 -10.695 1.070 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.890 -9.579 3.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.208 -10.389 4.638 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.934 -11.772 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.077 -8.437 3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.145 -8.344 1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.492 -9.497 2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.079 -12.190 5.850 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.746 -12.166 4.671 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.024 -10.762 5.728 1.00 0.00 H new ATOM 310 N LEU A 23 -2.572 -9.786 0.448 1.00 0.00 N ATOM 311 CA LEU A 23 -1.274 -9.290 0.043 1.00 0.00 C ATOM 312 C LEU A 23 -0.881 -8.140 0.940 1.00 0.00 C ATOM 313 O LEU A 23 -1.254 -6.997 0.709 1.00 0.00 O ATOM 314 CB LEU A 23 -1.303 -8.821 -1.412 1.00 0.00 C ATOM 315 CG LEU A 23 -1.031 -9.898 -2.462 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.303 -10.660 -2.781 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.447 -9.272 -3.719 1.00 0.00 C ATOM 0 H LEU A 23 -3.319 -9.621 -0.226 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.545 -10.096 0.130 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.280 -8.382 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.566 -8.027 -1.533 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.304 -10.603 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.092 -11.423 -3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.679 -11.135 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.053 -9.970 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.258 -10.050 -4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.152 -8.548 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.489 -8.769 -3.474 1.00 0.00 H new ATOM 329 N VAL A 24 -0.147 -8.452 1.976 1.00 0.00 N ATOM 330 CA VAL A 24 0.278 -7.448 2.931 1.00 0.00 C ATOM 331 C VAL A 24 0.899 -6.252 2.231 1.00 0.00 C ATOM 332 O VAL A 24 1.245 -6.321 1.056 1.00 0.00 O ATOM 333 CB VAL A 24 1.239 -8.047 3.953 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.305 -7.179 5.200 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.785 -9.464 4.272 1.00 0.00 C ATOM 0 H VAL A 24 0.173 -9.398 2.185 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.605 -7.095 3.464 1.00 0.00 H new ATOM 0 HB VAL A 24 2.248 -8.084 3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.996 -7.623 5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.653 -6.182 4.931 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.314 -7.109 5.647 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.462 -9.907 5.002 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.225 -9.439 4.682 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.792 -10.062 3.361 1.00 0.00 H new ATOM 345 N GLU A 25 0.979 -5.141 2.942 1.00 0.00 N ATOM 346 CA GLU A 25 1.487 -3.915 2.377 1.00 0.00 C ATOM 347 C GLU A 25 2.982 -3.789 2.543 1.00 0.00 C ATOM 348 O GLU A 25 3.526 -3.796 3.646 1.00 0.00 O ATOM 349 CB GLU A 25 0.782 -2.710 2.996 1.00 0.00 C ATOM 350 CG GLU A 25 -0.529 -2.359 2.313 1.00 0.00 C ATOM 351 CD GLU A 25 -1.571 -1.839 3.284 1.00 0.00 C ATOM 352 OE1 GLU A 25 -1.622 -2.340 4.426 1.00 0.00 O ATOM 353 OE2 GLU A 25 -2.338 -0.930 2.899 1.00 0.00 O ATOM 0 H GLU A 25 0.695 -5.069 3.919 1.00 0.00 H new ATOM 0 HA GLU A 25 1.279 -3.942 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.591 -2.913 4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.447 -1.848 2.953 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.345 -1.607 1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.918 -3.242 1.806 1.00 0.00 H new ATOM 446 N MET A 32 2.472 -5.220 -2.615 1.00 0.00 N ATOM 447 CA MET A 32 1.607 -6.058 -1.809 1.00 0.00 C ATOM 448 C MET A 32 1.973 -7.533 -1.948 1.00 0.00 C ATOM 449 O MET A 32 1.916 -8.102 -3.027 1.00 0.00 O ATOM 450 CB MET A 32 0.200 -5.802 -2.268 1.00 0.00 C ATOM 451 CG MET A 32 -0.344 -4.458 -1.812 1.00 0.00 C ATOM 452 SD MET A 32 -2.146 -4.385 -1.861 1.00 0.00 S ATOM 453 CE MET A 32 -2.464 -4.955 -3.530 1.00 0.00 C ATOM 0 HA MET A 32 1.718 -5.816 -0.752 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.165 -5.850 -3.356 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.447 -6.595 -1.893 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.004 -4.258 -0.796 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.065 -3.671 -2.446 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.492 -4.718 -3.806 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.780 -4.461 -4.220 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.314 -6.033 -3.581 1.00 0.00 H new ATOM 463 N ILE A 33 2.420 -8.112 -0.861 1.00 0.00 N ATOM 464 CA ILE A 33 2.888 -9.482 -0.839 1.00 0.00 C ATOM 465 C ILE A 33 1.835 -10.471 -0.320 1.00 0.00 C ATOM 466 O ILE A 33 1.380 -10.361 0.818 1.00 0.00 O ATOM 467 CB ILE A 33 4.125 -9.485 0.084 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.107 -10.592 -0.257 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.684 -9.580 1.531 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.530 -11.958 -0.058 1.00 0.00 C ATOM 0 H ILE A 33 2.471 -7.644 0.044 1.00 0.00 H new ATOM 0 HA ILE A 33 3.117 -9.812 -1.852 1.00 0.00 H new ATOM 0 HB ILE A 33 4.655 -8.546 -0.073 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.424 -10.484 -1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.998 -10.485 0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.560 -9.582 2.179 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.053 -8.725 1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.121 -10.501 1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.276 -12.709 -0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.238 -12.081 0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.655 -12.080 -0.697 1.00 0.00 H new ATOM 482 N CYS A 34 1.476 -11.465 -1.135 1.00 0.00 N ATOM 483 CA CYS A 34 0.521 -12.473 -0.695 1.00 0.00 C ATOM 484 C CYS A 34 1.271 -13.550 0.083 1.00 0.00 C ATOM 485 O CYS A 34 1.873 -14.427 -0.517 1.00 0.00 O ATOM 486 CB CYS A 34 -0.197 -13.110 -1.881 1.00 0.00 C ATOM 487 SG CYS A 34 -1.551 -14.215 -1.418 1.00 0.00 S ATOM 0 H CYS A 34 1.827 -11.590 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.229 -11.995 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.590 -12.320 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.528 -13.669 -2.473 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.374 -15.375 -1.977 1.00 0.00 H new ATOM 493 N PRO A 35 1.231 -13.514 1.425 1.00 0.00 N ATOM 494 CA PRO A 35 1.925 -14.477 2.289 1.00 0.00 C ATOM 495 C PRO A 35 1.938 -15.904 1.746 1.00 0.00 C ATOM 496 O PRO A 35 2.804 -16.705 2.095 1.00 0.00 O ATOM 497 CB PRO A 35 1.138 -14.408 3.610 1.00 0.00 C ATOM 498 CG PRO A 35 0.060 -13.388 3.400 1.00 0.00 C ATOM 499 CD PRO A 35 0.485 -12.552 2.226 1.00 0.00 C ATOM 0 HA PRO A 35 2.981 -14.224 2.382 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.712 -15.379 3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.789 -14.123 4.437 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.898 -13.871 3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.068 -12.771 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.369 -12.145 1.684 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.103 -11.707 2.529 1.00 0.00 H new ATOM 507 N GLU A 36 0.949 -16.221 0.939 1.00 0.00 N ATOM 508 CA GLU A 36 0.796 -17.557 0.386 1.00 0.00 C ATOM 509 C GLU A 36 1.671 -17.756 -0.844 1.00 0.00 C ATOM 510 O GLU A 36 2.642 -18.512 -0.812 1.00 0.00 O ATOM 511 CB GLU A 36 -0.673 -17.777 0.040 1.00 0.00 C ATOM 512 CG GLU A 36 -1.503 -18.287 1.208 1.00 0.00 C ATOM 513 CD GLU A 36 -1.251 -19.750 1.505 1.00 0.00 C ATOM 514 OE1 GLU A 36 -1.349 -20.572 0.571 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.956 -20.076 2.675 1.00 0.00 O ATOM 0 H GLU A 36 0.227 -15.563 0.645 1.00 0.00 H new ATOM 0 HA GLU A 36 1.117 -18.288 1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.099 -16.838 -0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.741 -18.489 -0.782 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.277 -17.696 2.095 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.561 -18.141 0.989 1.00 0.00 H new ATOM 522 N CYS A 37 1.346 -17.047 -1.912 1.00 0.00 N ATOM 523 CA CYS A 37 2.140 -17.131 -3.135 1.00 0.00 C ATOM 524 C CYS A 37 3.251 -16.117 -3.040 1.00 0.00 C ATOM 525 O CYS A 37 4.213 -16.148 -3.798 1.00 0.00 O ATOM 526 CB CYS A 37 1.306 -16.873 -4.396 1.00 0.00 C ATOM 527 SG CYS A 37 0.155 -15.488 -4.270 1.00 0.00 S ATOM 0 H CYS A 37 0.549 -16.413 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 37 2.535 -18.143 -3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.982 -16.691 -5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.743 -17.775 -4.633 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.926 -15.876 -3.662 1.00 0.00 H new ATOM 533 N GLY A 38 3.077 -15.212 -2.089 1.00 0.00 N ATOM 534 CA GLY A 38 4.019 -14.160 -1.846 1.00 0.00 C ATOM 535 C GLY A 38 4.174 -13.243 -3.036 1.00 0.00 C ATOM 536 O GLY A 38 5.207 -12.600 -3.225 1.00 0.00 O ATOM 0 H GLY A 38 2.269 -15.197 -1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.696 -13.579 -0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.987 -14.593 -1.595 1.00 0.00 H new ATOM 540 N LEU A 39 3.120 -13.203 -3.835 1.00 0.00 N ATOM 541 CA LEU A 39 3.077 -12.386 -5.029 1.00 0.00 C ATOM 542 C LEU A 39 3.129 -10.914 -4.657 1.00 0.00 C ATOM 543 O LEU A 39 2.690 -10.531 -3.574 1.00 0.00 O ATOM 544 CB LEU A 39 1.803 -12.687 -5.813 1.00 0.00 C ATOM 545 CG LEU A 39 0.607 -11.813 -5.445 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.460 -10.699 -6.452 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.666 -12.631 -5.361 1.00 0.00 C ATOM 0 H LEU A 39 2.269 -13.740 -3.670 1.00 0.00 H new ATOM 0 HA LEU A 39 3.941 -12.618 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.010 -12.567 -6.876 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.534 -13.732 -5.656 1.00 0.00 H new ATOM 0 HG LEU A 39 0.785 -11.381 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.395 -10.078 -6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.364 -10.090 -6.455 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.305 -11.123 -7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.500 -11.980 -5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.862 -13.099 -6.326 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.553 -13.403 -4.600 1.00 0.00 H new ATOM 559 N VAL A 40 3.688 -10.100 -5.538 1.00 0.00 N ATOM 560 CA VAL A 40 3.816 -8.683 -5.269 1.00 0.00 C ATOM 561 C VAL A 40 3.048 -7.841 -6.276 1.00 0.00 C ATOM 562 O VAL A 40 3.332 -7.876 -7.475 1.00 0.00 O ATOM 563 CB VAL A 40 5.297 -8.249 -5.270 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.466 -6.929 -4.541 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.186 -9.321 -4.648 1.00 0.00 C ATOM 0 H VAL A 40 4.058 -10.398 -6.441 1.00 0.00 H new ATOM 0 HA VAL A 40 3.389 -8.516 -4.280 1.00 0.00 H new ATOM 0 HB VAL A 40 5.607 -8.116 -6.307 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.517 -6.639 -4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.872 -6.161 -5.037 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.130 -7.037 -3.510 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.223 -8.987 -4.663 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.876 -9.498 -3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.094 -10.245 -5.218 1.00 0.00 H new ATOM 575 N VAL A 41 2.096 -7.056 -5.780 1.00 0.00 N ATOM 576 CA VAL A 41 1.314 -6.171 -6.634 1.00 0.00 C ATOM 577 C VAL A 41 1.293 -4.763 -6.052 1.00 0.00 C ATOM 578 O VAL A 41 1.038 -4.581 -4.866 1.00 0.00 O ATOM 579 CB VAL A 41 -0.149 -6.630 -6.802 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.931 -5.639 -7.652 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.223 -8.018 -7.408 1.00 0.00 C ATOM 0 H VAL A 41 1.848 -7.015 -4.791 1.00 0.00 H new ATOM 0 HA VAL A 41 1.798 -6.193 -7.610 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.600 -6.669 -5.810 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.960 -5.983 -7.757 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.923 -4.661 -7.171 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.471 -5.563 -8.637 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.267 -8.314 -7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.254 -8.013 -8.388 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.291 -8.727 -6.758 1.00 0.00 H new